科研成果
当前位置: 首页  科研成果  发表论文



2019年

146. M. H. Wang, Z, Y. Zhang, Y. Q. Gong, S. N. Zhou, J. H. Wang, Z. J. Wang*, S. X. Wei, W. Y. Guo, X. Q. Lu*. Penta-graphene as a promising controllable CO2 capture and separation material in an electric field, Applied surface science, 2019, accepted.

145. Z. F. Tang, S. N. Zhou, X. Y. Wang, H. Y. Liu*, X. Y. Yan, S. S. Liu, X. Q. Lu, X. Y. Li*. Enhancing the intermolecular singlet fission efficiency by controlling self-assembly of amphipathic tetracene derivatives in aqueous solution, Journal of Materials Chemistry C, 2019, 7, 11090–11098. 

144. H. Y. Zhu, G. X. Li, Y. Q. Gong, X. Li, X. F. Ding, X. Q. Lu*, L. M. Zhao, Y. H. Chi, W. Y. Guo*. Theoretical investigation on denitrification mechanism of piperidine: effects of methylation vs. protonation on C-N bond activation, Catalysis Letters, 2019, 1–9.

143. P. Guo, Z. J. Wang*, T. Zhang, C. Chen, Y. L. Chen, H. J. Liu, M. L. Hua, S. X. Wei, X. Q. Lu*. Initiating an efficient electrocatalyst for water splitting via valence configuration of low-crystallinity Cobalt-Iron oxide, Applied Catalysis B: Environmental, 2019, 258, 117968.

142. S. N. Zhou#, Z. J. Wang#, M. H. Wang, J. H. Wang, S. X. Wei*, W. Y. Guo, X. Q. Lu*. Nanoporous boron nitride membranes for helium separation, ACS Applied Nano Materials, 2019, 2, 4471–4479.

141. Z. J. Wang, P. Guo, M. Liu, C. Guo, H. J. Liu, S. X. Wei, J. Zhang, X. Q. Lu*, Rational design of metallic NiTex (x=1 or 2) as bifunctional electrocatalysts for efficient urea conversion, ACS Applied Energy Materials, 2019, 2, 3363–3372.

140. L. L. Fan, X. X. Du, S. N. Zhou, M. F. Li, Z. X. Kang, H. L. Guo, W. D. Fan, L. Zhang, X. Q. Lu*, D. F. Sun*. Efficient harvesting of platinum by N-doped carbon for hydrogen evolution reaction, Electrochimica Acta, 2019, 317, 173181.

139. Y. Z. Wu, Q. D. Zhang, J. Li, X. Tian, D. Li, X. Q. Lu, B. S. Xu, Y. C. Wu, K. P. Guo. Regulation of dithiafulvene-based molecular shape and their aggregations on TiO2 for high efficiency dye-sensitized solar cells. Journal of Materials Chemistry C, 2019, 7, 1974–1981.

138. Z. J. Xu, Y. Y. Li, W. J. Zhang, S. D. Yuan, L. Z. Hao, T. Xu, X. Q. Lu*. DFT/TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 212, 272–280.

137.  C. Guo, T. Zhang, M. Niu, S. F. Cao, S. X. Wei, Z. J. Wang, W. Y. Guo, X. Q. Lu*, C.-M. L. Wu. Impact of diverse active sites on MoS2 catalyst: Competition on active site formation and selectivity of thiophene hydrodesulfurization reaction, Molecular Catalysis,, 2019, 463, 67–76.

 

2018年

136. Z. H. Wu, S. X. Wei, M. H. Wang, S. N. Zhou, J. H. Wang, Z. J. Wang⁎,W. Y. Guo, X. Q. Lu*. CO2 Capture and Separation over N2 and CH4 in Nanoporous MFM-300(In, Al, Ga, and In-3n): Insight from GCMC Simulations. J. CO2 Util., 2018, 28, 145–151.

135. Y. L. Chen, J. T. Zhang, P. Guo, H. J. Liu, Z. J. Wang, M. Liu, T. Zhang, S. T. Wang, Y. Zhou, X. Q. Lu, J. Zhang. Coupled heterostructure of Mo-Fe selenide nanosheets supported on carbon paper as an integrated electrocatalyst for efficient hydrogen evolution, ACS Appl. Mater. Interfaces, 2018, 10, 2778727794.

134. Y. J. Xiao, X. Q. Lu, S. P. Ng; C.-M. L. Wu. Trivacancy and Stone-Wales Defected Silicene for Adsorption of Small Gas Molecules. Comp. Mater. Sci., 2018, 154, 276283.

133. H. J. Liu, S. Zhang, Y. L. Chen, J. T. Zhang, P. Guo, M. Liu, X. Q. Lu, J. Zhang, Z. J. Wang. Rational design of TiO2@Nitrogen-doped carbon coaxial nanotubes as anode for advanced lithium ion batteries. Appl. Surf. Sci., 2018, 458, 1018–1025.

132. M. H. Wang, S. X. Wei, Z. H. Wu, S. N. Zhou, Z. J. Wang,* J. H. Wang, X. Q. Lu*. Alkyl amine functionalized triphenylamine-based covalent organic frameworks for high-efficiency CO2 capture and separation over N2. Mater. Lett., 2018, 230, 28–31.

131. X. F. Liu, S. X. Wei, S. N. Zhou, Z. H. Wu, M. H. Wang, Z. J. Wang,* J. H. Wang, X. Q. Lu*. Li-modified nanoporous carbons for high-performance adsorption and separation of CO2 over N2: a combined DFT and GCMC computational study. J. CO2 Util., 2018, 26, 588–594.

130. N. Wang, J. Wang, J. H. Hu, X. Q. Lu,* J. Sun, F. Shi, Z. H. Liu, Z. B. Lei, R. B. Jiang. Design of palladium-doped g-C3N4 for enhanced photocatalytic activity towards hydrogen evolution reaction, ACS Appl. Energy Mater., 2018, 1, 2866–2873.

129. F. Zhang,  R. Zhang, X. Z. Liang, K. P. Guo, Z. X. Han, X. Q. Lu, J. J. Xie,  J. Li,  D. Li,  X. Tian. 1, 3-Indanedione functionalized fluorene luminophores: Negative solvatochromism, nanostructure-morphology determined AIE and mechanoresponsive luminescence turn-on, Dyes Pigments, 2018, 155, 225–232.

128. S. X. Wei, S. N. Zhou, Z. H. Wu, M. H. Wang, Z. J. Wang,* W. Y. Guo, X. Q. Lu.* Porous graphene membranes for high-efficiency helium separation and hydrogen purification. Appl. Surf. Sci., 2018, 441, 631–638.

127. Z. J. Wang, M. Liu, J. Du, G. J. Wei, Y. Lin, S. X. Wei, X. Q. Lu,* J. Zhang. A facile co-precipitation synthesis ofrobust FeCo phosphate electrocatalysts for efficient oxygen evolution, Electrochim. Acta, 2018, 264, 244–250.

126. M. Wu, J. Li, R. Q. Zhang, X. Tian, Z. X. Han, X. Q. Lu, K. P. Guo, Z. K. Liu, Z. Q. Wang. Synthesis and Properties of Dithiafulvenyl Functionalized Spiro[fluorene-9,9′-xanthene] Molecules, Org. Lett. 2018, 20, 780–783. 

125. S. X. Wei, Z. H. Wu, X. Q. Lu.* Theoretical study on the edge-functionalization effect on nanoporous carbons for adsorption capacity and selectivity of CO2 over N2. IOP Conference Series: Mate. Sci. Engineering, 2018, 284, 012015.

124. T. Zhang, C. Guo, S. X. Wei, Z. H. Wu, Z. X. Han, X. Q. Lu,* Investigation on CH3SH Desulfurization Mechanism at the Edge site of Co-doped MoS2 Cluster, Acta Chim. Sinica, 2018, 76, 62–67. 


2017年

123. M. Liu, X. Q. Lu, C. Guo, Z. J. Wang, Y. P. Li, Y. Lin, Y. Zhou, S. T. Wang, J. Zhang, Architecting mesoporous N-doped graphiticcarbon framework encapsulating CoTe2 as efficient oxygen evolution electrocatalyst, ACS Appl. Mater. Interfaces, 2017, 9, 36146–36153.

122. W. T. Wu, Q. G.Zhang, X. K.Wang, C. C. Han, X. D. Shao, Y. X. Wang, J. L. Liu, Z. T. Li, X. Q. Lu, M. B. Wu. Enhancing selective photooxidation through Co-Nx doped carbon materials as singlet oxygen photosensitizer, ACS Catal. 2017, 7267–7273.

121. C. Guo, S. X. Wei, S. N. Zhou, T. Zhang, Z. J. Wang,* S. P. Ng, X. Q. Lu,* C.-M. L. Wu, W.  Y. Guo. Initial Reduction of CO2 on Pd-, Ru-, and Cu-Doped CeO2(111) Surfaces: Effects of Surface Modification on Catalytic Activity and Selectivity, ACS Appl. Mater. Interfaces, 2017, 9, 26107–26117.

120. X. Z. Liang, C. Wang,  M. Wu,  Y. Z Wu,  F. Zhang, Z. X Han,  X. Q. Lu, K. P Guo, Y. M. Zhao, Effects of core moiety and substitutedpositions in phenothiazine-based hole transporting materials towards high thermal stability and good hole mobility. Tetrahedron, 2017, 73, 7115–7121.

119. Y. Dang, L. M. Zhao, X. Q. Lu, J. Xu, P. P. Sang, S. Guo, H. Y. Zhu, W. Y. Guo. Molecular simulation of CO2/CH4 adsorption inbrown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups. Appl. Surf. Sci., 2017, 423, 33–42.

118. M. Liu, Z. J. Wang,* J. Liu, G. Wei, J. Du, Y. Li, C. H. An, J. Zhang. Synthesis of few-layer 1T[prime or minute]-MoTe2 ultrathin nanosheets for high-performance pseudocapacitors, J. Mater. Chem. A, 2017, 5,1035–1042.

117. G. Wei, X. Xu, J. Liu, K. Du, J. Du, S. Zhang, C. H. An, J. Zhang, Z. J. Wang.* Carbon quantum dots decorated hierarchical Ni(OH)2 with lamellar structure for outstanding supercapacitor, Mater. Lett., 2017, 186, 131–134.

116. Y. Zhou, H. Xiao, S. Zhang, Y. Li, S. Wang, Z. J. Wang, C. H. An, J. Zhang. Interlayer expanded lamellar CoSe2 on carbon paper as highly efficient and stable overall water splitting electrodes, Electrochimica Acta, 2017, 241,106–115.

115. C. Li, J. Li, Z. J. Wang, S. Zhang, G. Wei, J. Zhang, H. Wang, C. H. An. The synthesis of hollow MoS2 nanospheres assembled by ultrathin nanosheets for an enhanced energy storage performance, Inorg. Chem. Front., 2017, 4, 309–314.

114. S. N. Zhou, C. Guo, Z. H. Wu, M. H. Wang, Z. J. Wang, S. X. Wei, S. R. Li, X. Q. Lu. Edge-functionalized nanoporous carbons for high adsorption capacity and selectivity of CO2 over N2. Appl. Surf. Sci., 2017, 410, 259-266.

113. Z. Q. Wang, Y. Q. Miao, H. X. Xu, X. Z. Liang, K. X. Wang, R. Q. Zhang, K. Li, X. Q. Lu, H. Wang, Tetra-carbazole substituted spiro[fluorene-9,9‘-xanthene]-based hole-transporting materials with high thermal stability and mobility for efficient OLEDs.  Dyes and Pigments, 2017, 139, 764-771.

112. J. Cheng, Y. X. Cao, X. Z. Liang; J. X.  Zheng, F. Zhang, S. X. Wei, X. Q. Lu, S. H. Yang. Dithiafulvene-based organic sensitizers using pyridine as the acceptor for dye-sensitized solar cells. Mater. Chem. Phys., 2017, 192. 349–355.

111. S.-P. Ng, G. Y. Qiu, N. Ding, X. Q. Lu, C.-M. L. Wu. Label-free detection of 3-nitro-l-tyrosine with nickel-doped graphene localized surface plasmon resonance biosensor. Biosens. Bioelectron., 2017, 89, 468–476.

110. J. Cheng, F. Zhang, K. Li, J. Li, X. Q. Lu, J. X. Zheng, K. P. Guo, S. H. Yang, Q. C. Dong. A planar dithiafulvene based sensitizer forming J-aggregates on TiO2 photoanode to enhance the performance of dye-sensitized solar cells. Dyes Pigments, 2017, 136, 97–103.

109. Y. H. Guo, X. Q. Lu, G. X. Li, L. M. Zhao, S. X. Wei, W. Y. Guo. Theoretical design of push-pull porphyrin dyes with π-bridge modification for dye-sensitized solar cells, J. Photoch. and Photobio. A: Chem., 2017, 332, 232–240.

 

2016年

108. Z. J. Wang, S. Wang, J. Liu, W. Jiang, Y. Zhou, C. An, J. Zhang. Synthesis of AgInS2-xAg2S-yZnS-zIn6S7 (x, y, z = 0, or 1) Nanocomposites with Composition-Dependent Activity towards Solar Hydrogen Evolution, Materials, 2016, 9, 329.

107. Y. Zhou, H. Xiao, S. Wang, X. Pan, Z. J. Wang, C. H. An, J. Zhang. Synthesis of layer-expanded MoS2 nanosheets/carbon fibers nanocomposites for electrochemical hydrogen evolution reaction, Mater. Chem. Phys., 2016, 183, 18–23.

106. X. Zhao, G. Wei, J. Liu, Z. J. Wang, C. H. An, J. Zhang. Synthesis of heterostructured Pd@TiO2/TiOF2 nanohybrids with enhanced photocatalytic performance, Mater. Res. Bull., 2016, 80, 337–343.

105. H. Xiao, S. Wang, C. Wang, Y. Li, H. Zhang, Z. J. Wang, Y. Zhou, C. H. An, J. Zhang. Lamellar structured CoSe2 nanosheets directly arrayed on Ti plate as an efficient electrochemical catalyst for hydrogen evolution, Electrochimica Acta, 2016, 217, 156–162.

104. X. Q. Lu,* Z. G. Zhao, K. Li, Z. X. Han, S. X. Wei, C. Guo, S. N. Zhou, Z. H. Wu, W. Y. Guo, C.-M. L. Wu. First-principles insight into photoelectronic properties of Ge-based perovskites, RSC Adv., 2016, 6, 86976–86981.

103. X. Q. Lu,* Y. Shao, K. Li, Z. G. Zhao, S. X. Wei, W. Y. Guo. Role of functionalized acceptors in heteroleptic bipyridyl Cu(I) complexes for dye-sensitized solar cells. Electron. Mater. Lett., 2016, 12, 589–595.

102. X. Q. Lu,* Z. G. Deng, C. Guo, W. L. Wang, S. X. Wei, S.-P. Ng, X. F. Chen, N. Ding, W. Y. Guo, C.-M. L. Wu. Methanol oxidation on Pt3Sn(111) for direct methanol fuel cells: methanol decomposition. ACS Appl. Mater. Interfaces, 2016, 8, 12194–12204.

101. X. Q. Lu,* Z. G. Zhao, K. Li, S. X. Wei, Y. Y. Qu, Y. Q. Niu, X. F. Liu. First-principles investigation on structural and photoelectronic properties of mixed perovskites CH3NH3PbxSn1-xI3.Acta Phys. -Chim. Sin., 2016, 32, 1439–1445.

100. X. Q. Lu,* W. L. Wang, Z. G. Deng, H. Y. Zhu, S. X. Wei, S.-P. Ng, W. Y. Guo, C.-M. L. Wu. Methanol oxidation on Ru(0001) for direct methanol fuel cell: Analysis of competitive reaction mechanism. RSC Adv., 2016, 6, 1729–1737.

99. Y. Q. Lei, X. Q. Lu*. Reversing the photocatalytic activity orders of anatase TiO2 facets by surface treatment,ChemistrySelect, 2016, 1, 5838-5841.

98. Z. G. Zhao, X. Q. Lu*, K. Li, S. X. Wei, X. F. Liu, K. Niu, W. Y. Guo. First-Principles Theory Investigation on Structural and Photoelectronic Properties of Perovskites: Trigonal versus Hexagonal HC(NH2)2PbI3. Acta Chim. Sinica, 2016, 74, 1003-1008.

97. S. N. Zhou, X. Q. Lu,* Z. H. Wu, D. L Jin, C. Guo, M. H. Wang; S. X.Wei. Diffusion and separation of CH4/N2 in pillared graphene nanomaterials: a molecular dynamics investigation, Chem. Phys. Lett., 2016, 660, 272–276.

96. Z. G. Zhao, Y. Q. Niu, Y. Zhao, Q. H. Song, L. Xin, X. Q. Lu.* First-principles theory investigation on structural and photoelectronic properties of formamidinium lead halide perovskites. Acta Chim. Sinica, 2016, 74, 689–693.

95. S. X. Wei, Y. Shao, X. F. Shi, X. Q. Lu,* K. Li, Z. G. Zhao, C. Guo, H. Y. Zhu, W. Y. Guo. Heteroleptic Cu(I) complexes integrating functionalized chromophores for dye-sensitized solar cells: an in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer. Org. Electron., 2016, 29, 142–150.

94. S. X. Wei, K. Li, X. Q. Lu,* Z. G. Zhao, Y. Shao, Y. Dang, S. R. Li, W. Y. Guo. Theoretical insight into electronic structure and optoelectronic properties of heteroleptic Cu(I)-based complexes for dye-sensitized solar cells. Mater. Chem. Phys., 2016, 173,139–145.

93. S. R. Li,X. Q. Lu,* H. Y. Zhu, W. Y. Guo. Mechanism of C-N Bond Cleavage in Aniline on MoP(001) Surface. Acta Phys. -Chim. Sin. 2016, 32, 465–473.

92. G. X. Li, H. Y. Zhu, L. M. Zhao, W. Y. Guo, H. F. Ma, Y. C. Yu, X. Q. Lu, Y. J. Liu, Thiophene hydrodesulfurization on clean and sulfur covered MoP(001): Theoretical survey of the positive effect of sulfur deposition on the catalytic performance. J. Phys. Chem. C., 2016, 120, 23009–23023.

91. J. H. Hu, W. Y. Guo, X. Q. Lu, H. Y. Zhu, F. Shi, J. Q. Yan, R. B. Jiang. Unraveling the mechanism of the Zn-improved catalytic activity of Pd-based catalysts for water-gas shift reaction, J. Phys. Chem. C., 2016, 120, 20181-20191.

90. Y. J. Liu, W. Y. Guo,  X. Q. Lu,  W. Gao,   G. X. Li,  Y. H. Guo, J. Zhu,  L. Z. Hao. Density functional theory study of hydrogenation of S to H2S on Pt–Pd alloy surfaces. RSC Adv., 2016, 6, 6289–6299.

89. Y. H. Chi, L. M. Zhao, X. Q. Lu, C. H. An, W. Y. Guo, C.-M. L. Wu. Effect of Alloying on the Stabilities and Catalytic properties of Ag-Au Bimetallic Subnanoclusters: A Theoretical Investigation. J. Mater. Sci., 2016, 51, 5046–5060.

88. Y. H. Chi, L. M. Zhao, X. Q. Lu, C. H. An, W. Y. Guo, C.-M. L. Wu. Effect of Alloying on the Stabilities and Catalytic properties of Pt-Au Bimetallic Subnanoclusters: A Theoretical Investigation.J. Nanopart. Res., 2016, 18, 1–12.

 

2015年

87. Z. J. Wang, S. Liu, T. Jiang, X. Xu, J. Zhang, C. H. An, C. Wang. N-type SnO2 nanosheets standing on p-type carbon nanofibers: a novel hierarchical nanostructures based hydrogen sensor, RSC Adv., 2015, 5, 64582–64587.

86. G. J. Wu, Z. J. Wang, X. X. Zhang, J. Feng, S. T. Wang, J. Zhang, C. H. An. A facile approach to fabricate superhydrophobic and corrosion resistant surface, Mater. Res. Express, 2015, 2, 015501.

85. X. Q. Lu, D. L. Jin, S. X. Wei, Z. J. Wang, C. H. An, W. Y. Guo. Strategies to enhance CO2 capture and separation based on the engineering adsorbent materialsJ. Mater. Chem. A, 2015, 3, 12118–12132.

84. X. Q. Lu,* D. L. Jin, S. X. Wei, M. M. Zhang, Q. Zhu, X. F. Shi, Z. G. Deng, W. Y. Guo, W. Z. Shen. Competitive adsorption of binary CO2-CH4 mixture in nanoporous carbons: effect of edge-functionalization. Nanoscale, 2015, 7, 1002–1012.

83. X. Q. Lu,* Y. Shao, S. X. Wei, Z. G. Zhao, K. Li, C. Guo, W. L. Wang, M. M. Zhang, W. Y. Guo.Effect of functionalized π-bridge on porphyrin sensitizers for dye-sensitized solar cells: an in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer. J. Mater. Chem. C, 2015,3, 10129–10139.

82. X. Q. Lu,* Z. G. Deng, S. X. Wei, Q. Zhu, W. L. Wang, W. Y. Guo, C.-M. L. Wu. CO tolerance of Pt3Sn(111) catalyst in ethanol decomposition. Catal. Sci. Technol., 2015,5, 3246–3258.

81. X. Q. Lu,* M. M. Zhang, D. L. Jin, Y. Dang, S. N. Zhou, S. X. Wei, H. Y. Zhu, L. M. Zhao. Competitive adsorption of CO2/CH4 in porous boron nitride nanometerials. Mater. Lett., 2015, 161, 545–548.

80. X. Q. Lu,* W. L. Wang, S. X. Wei, C. Guo, Y. Shao, M. M. Zhang, Z. G. Deng, H. Y. Zhu, W. Y. Guo.Initial reduction of CO2 on perfect and O-defective CeO2(111) surfaces: towards CO or COOH? RSC Adv., 2015,5, 97528–97535.

79. Z. G. Deng, Y. Q. Lei, X. Q. Lu,* W. L. Wang, H. Y. Zhu, S.-P. Ng, W. Y. Guo, C.-M. L. Wu.Hydrodenitrogenation of pyridine on MoP(010): Competition between hydrogenation and denitrification. Inorg. Chim. Acta, 2015, 435, 30–37.

78. Y. Shao, X. Q. Lu,* K. Li, Z. G. Zhao, X. F. Shi, D. L. Jin, H. Y. Zhu, G. W. Yang, W. Y. Guo. Theoretical insight into photo-induced intramolecular electron transfer in heterodinuclear Ru(II)−Co(III) complexes. Mater. Chem. Phys., 2015, 162, 6–10.

77. K. P. Guo, Z. X. Gao, J. Cheng, Y. Shao, X. Q. Lu,* H. Wang. Linear thiophene-containing π-conjugated aldehydes with aggregation-induced emissioin for building solid red luminophors. Dyes  pigments, 2015, 115, 166–171.

76. S. X. Wei,X. F. Shi, X. Q. Lu,* Y. Shao, D. L. Jin, Z. G. Deng, Z. G. Zhao, K. Li, W. Y. Guo. Cu(I)-based sensitizers featuring 6,6′-dimethyl-4,4′-dicarboxylate-2,2′-bipyridine with functionalized 2,9-dimethyl-1,10-phenanthroline ligands: A structural, electronic and spectral investigation. Sci. Adv. Mater., 2015, 7, 1361–1367

75. L. M. Zhao, S. P. Wang, Q. Y. Ding, W. B. Xu, P. P. Sang, Y. H. Chi, X. Q. Lu, W. Y. Guo. The oxidation of methanol on PtRu(111): A periodic density functional theory investigation. J. Phys. Chem. C, 2015, 119, 20389–20400.

74. Y. H. Chi, L. M. Zhao, X. Q. Lu, C. H. An, W. Y. Guo, Y. Q Liu, C.-M. L. Wu. Effects of subnanometer silver clusters on the AgBr(110) photocatalyst surface: a theoretical investigation. Catal. Sci. Technol. 2015,5, 4821–4829.

73. L. M. Zhao, Q. Y. Ding, W. B. Xu, P. P. Sang, X. L. He, Z. M. Shi, Y. H. Chi, X. Q. Lu, W. Y. Guo. The ligand effect on the selective C–H versus C–C bond activationof propane by NiBr+: a theoretical study. Theor. Chem. Acc.2015, 134, 1–13.

72. H. F. Wang, L. M. Zhao, W. B. Xu, S. P. Wang, Q. Y. Ding, X. Q. Lu, W. Y. Guo. The properties of the bonding between CO and ZIF‑8 structures: a density functional theory study. Theor. Chem. Acc.2015, 134, 1–9.

 

2014年

71. C. H. An, J. Liu, S. Wang, J. Zhang, Z. J. Wang, R. Long, Y. Sun. Concaving AgI sub-microparticles for enhanced photocatalysis, Nano Energy, 2014, 9, 204–211.

70. J. Feng, J. Liu, G. Wei, J. Zhang, S. Wang, Z. J. Wang, C. H. An. Solar-driven Pt modified hollow structured CdS photocatalyst for efficient hydrogen evolution, RSC Adv., 2014, 4, 36665–36670.

69. D. L. Jin, X. Q. Lu,* M. M. Zhang, S. X. Wei, Q. Zhu, X. F. Shi, Y. Shao, W. L. Wang, W. Y. Guo. Adsorption behaviour of CH4 on microporous carbons: Effect of surface heterogeneity. Phys. Chem. Chem. Phys., 2014, 16, 11037–11046.

68. Z. G. Deng, X. Q. Lu,* Z. Q. Wen, S. X. Wei,Q. Zhu, D. L. Jin, X. F. Shi, W. Y. Guo. Decomposition mechanism of methylamine to hydrogen cyanide on Pt(111): Selectivity of the C–H, N–H and C–N bond scissions. RSC Adv., 2014, 4, 12266–12274.

67. S. X. Wei, X. Q. Lu,* X. F. Shi, Z. G. Deng, Y. Shao, L. M. Zhao, W. Y. Guo, C.-M. L. Wu, Theoretical insight into organic dyes incorporating triphenylamine-based donors and binary π-conjugated bridges for dye-sensitized solar cells. Int. J. Photoenergy, 2014, art. no. 280196.

66. X. F. Shi, X. Q. Lu,* Y. Shao, S. X. Wei, Q. Zhu, D. L. Jin, Z. G. Deng, W. Y. Guo. Theoretical investigation on novel porphyrin dyes with functionalized bridge and donor groups for dye-sensitized solar cells. Sci. Adv. Mater., 2014, 6, 2595–2602.

65. S.-P. Ng, X. Q. Lu, N. Ding, C.-M. L. Wu, C.-S. Lee. Plasmonic enhanced dye-sensitized solar cells with self-assembly gold-TiO2@core–shell nanoislands. Solar Energy, 2014, 99, 115–125.

64. K. P. Guo, J. L. Yang, X. F. Shi, X. Q. Lu, J. Cheng, Y. L. Wu, Y. Guo, H. Wang, Aπ-extended tetrathiafulvene derivative: Synthesis and photoluminescence properties. Mater. Chem. Phys., 2014,146, 193–197.

63. Y. H. Chi, L. M. Zhao, X. Q. Lu, W. Y. Guo, Y. Q. Liu, C.-M. L. Wu. Effects of atomic Ag on photocatalyst AgBr surfaces: A theoretical survey. RSC Adv., 2014, 4, 33134–33143.

62. H. Jiang, W. Wang, C. Zhang, X. N. Hu, G. H. Zhong, X. Q. Lu, Y. H. Su. Phase transitions of actinium dihydride: Pressure-induced charge transfer driving effect. Int. J. Hydrogen Energy, 2014, 15827–15835.

61. C. C. Miao, G. W. Yang, Z. H. Bu, X. Q. Lu, L. M. Zhao, W. Y. Guo, Q. Z. Xue. Preparation of large diameter and low density ZnS microtube arrays via a sacrificial template method. Mater. Lett., 2014, 115, 140–143. 

 

2013年

60. Z. J. Wang, Z. Y. Li, T. Jiang, X. Xu, C. Wang. Ultrasensitive Hydrogen Sensor Based on Pd0-Loaded SnO2 Electrospun Nanofibers at Room Temperature, ACS Appl. Mater. Inter., 2013, 5, 2013–2021.

59. Z. J. Wang, Z. Y. Li, X. Xu, T. Jiang, H. Zhang, W. Wang, C. Wang. One-dimensional isomeric and hierarchical TiO2 nanostructures: novel air stable semiconducting building blocks, J. Mater. Chem. C, 2013, 1, 213–215.

58. T. Jiang, Z. J. Wang, Z. Y. Li, W. Wang, X. Xu, X. Liu, J. Wang, C. Wang. Synergic effect within n-type inorganic-p-type organic nano-hybrids in gas sensors, J. Mater. Chem. C, 2013, 1, 3017–3025.

57. Y. Tong, Z. Li, X. Lu, L. Yang, W. Sun, G. Nie, Z. Wang, C. Wang. Electrochemical determination of dopamine based on electrospun CeO2/Au composite nanofibers, Electrochimica Acta, 2013, 95, 12–17.

56. X. Q. Lu,* Z. G. Deng, K.-S. Chau, L. F. Li, Z. Q. Wen, W. Y. Guo, C.-M. L. Wu. Mechanistic insight into catalytic oxidation of ammonia on clean, O- and OH-assisted Ir(1 1 1) surfaces. ChemCatChem, 2013, 5, 1832–1841.

55. X. Q. Lu, K-S. Chau, S. X. Wei,Z. G. Deng, N. Ding, L. M. Zhao, C.-M. L. Wu, W. Y. Guo. Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells: Functionalized bipyridyl chromophores. J. Organomet. Chem., 2013, 741-742, 168–175.

54. Z. G. Deng, X. Q. Lu,* Z. Q. Wen, S. X. Wei, Y. J. Liu, D. L. Fu, L. M. Zhao, W. Y. Guo. Mechanistic insight into the hydrazine decomposition on Rh(111): Effect of reaction intermediate on catalytic activity. Phys. Chem. Chem. Phys., 2013, 15, 16172–16182.

53. W. Y. Guo, M. Li, X. Q. Lu,* H. Y. Zhu, Y. Li, S. R. Li, L. M. Zhao. Ethanol decomposition on a Pd(110) surface: a density functional theory investigation. Dalton Trans., 2013, 42, 2309–2318.

52. F. Y. Zhang, L. M. Zhao, H. G. Sui, X. Q. Lu, G. W. Yang, Y. H. Guo, W. Y. Guo, Q. T. Fu. Reactivity of ethanol with ground state Ni+(2D) in the gas phase: A density functional study. Comput. Theor. Chem., 2013, 1023, 29–37.

51. L. M. Zhao, M. Tan, J. Chen, Q. Y. Ding, X. Q. Lu, Y. H. Chi, G. W. Yang, W. Y. Guo, Q. T. Fu. The Competitive O−H versus C−H bond activation of ethanol and methanol by VO2+ in gas-phase: A DFT study. J. Phys. Chem. A, 2013, 117, 5161–5170.

50. J. Chen, L. Y. Jia, L. M. Zhao,X. Q. Lu, W. Y. Guo, J. J. Weng, F. Qi. Analysis of petroleum aromatics by laser-induced acoustic desorption/tunable synchrotron vacuum ultraviolet photoionization mass spectrometry. Energy Fuels, 2013, 27, 2010–2017. 

 

2012年

49. D. Vu, Z. Y. Li, H. N. Zhang, W. Wang, Z. J. Wang, X. R. Xu, B. Dong, Ce Wang. Adsorption of Cu(II) from Aqueous Solution by Anatase Mesoporous TiO2 Nanofibers Prepared Via Electrospinning. J Colloid Interface Sci., 2012, 367, 429-435.

48. X. Q. Lu,* L. Liu, Y. Li, W. Y. Guo, L. M. Zhao, H. H. Shan. Theoretical analysis of conversion mechanism of acetylene to ethylidyne on Pt(111). Phys. Chem. Chem. Phys., 2012, 14 (16), 5642–5650.

47. H. Y. Zhu, X. Q. Lu,* W. Y. Guo, L. F. Li, L. M. Zhao, H. H. Shan. Theoretical insight into the desulfurization of thiophene on Pt(110): A density functional investigation. J. Mol. Catal. A Chem., 2012, 363–364, 18–25.

46. S. R. Li, X. Q. Lu,* W. Y. Guo, H. Y. Zhu, M. Li, L. M. Zhao, Y. Li, H. H. Shan. Formaldehyde oxidation on the Pt/TiO2(101) surface: A DFT investigation. J. Organomet. Chem., 2012, 704, 38–48.

45. K. P. Guo, K. Y. Yan, X. Q. Lu, Y. C. Qiu, Z. K. Liu, J. W. Sun, F. Yan, W. Y. Guo, S. H. Yang. Dithiafulvenyl unit as a new donor for high-efficiency dye-sensitized solar cells: Synthesis and demonstration of a family of metal-free organic sensitizers. Org. Lett., 2012, 14, 2214–2217.

44. L. M. Zhao,X. Q. Lu, Y. Y. Li, J. Chen, W. Y. Guo. On the gas-phase Co+-mediated oxidation of ethane by N2O: A mechanistic study. J. Phys. Chem. A, 2012, 116(12), 3282–3289.

43. N. Ding, X. F. Chen, C.-M. L. Wu., X. Q. Lu. Computational investigation on the effect of graphene oxide sheets as nanofillers in poly(vinyl alcohol)/graphene oxide composites. J. Phys. Chem. C, 2012, 116, 22532–22538.

42. N. Ding, X. Q. Lu, C.-M. L. Wu. Nitrated tyrosine adsorption on metal-doped graphene: A DFT study. Comp. Mater. Sci.,2012, 51, 141–145.

41. X. F. Chen, H. Zang, X. Wang, J.-G. Cheng, R.-S. Zhao, C.-G. Cheng, X. Q. Lu. Metal-organic framework MIL-53(Al) as a solid-phase microextraction adsorbent for the determination of 16 polycyclic aromatic hydrocarbons in water samples by gas chromatography-tandem mass spectrometry. Analyst, 2012, 137, 5411–5419.

40. X. F. Chen, H. Zang, H.-S. Yeung, X. Q. Lu, T.-W. D.Chan. Reaction pathways of Sc+ (3D, 1D) and Fe+ (6D, 4F) with acetone in the gas phase: metal ion oxidation and acetone deethanization. J. Mass Spectrom., 2012, 47, 1518–1525.

39. Y. Li, W. Y. Guo, H. Y. Zhu, L. M. Zhao, S. R. Li, D. L. Fu, X. Q. Lu, H. H. Shan. Initial hydrogenations of pyridine on MoP(001): A density functional study. Langmuir, 2012, 28, 3129–3137. 

 

2011年

38. W. Wang, Z. Y. Li*, X. R. Xu, B. Dong, H. N. Zhang, Z. J. Wang, C. Wang, R. H. Baughman, S. L. Fang. Au-Doped Polyacrylonitrile-Polyaniline Core-Shell Electrospun Nanofibers Having High Field-Effect Mobilities, Small, 2011, 7, 597–600.

37. Y. Li, Z. L. Li, X. F. Lu, C. C. Zhang, Z. J. Wang, L. R. Kong, C. Wang, X. C. Liu. Composite membranes based on sulfonated poly(aryl ether ketone)s containing the hexafluoroisopropylidene diphenyl moiety and poly(amic acid) for proton exchange membrane fuel cell application, Int. J. Hydrogen Energy, 2011, 36, 14622–14631.

36. W. Wang, X. F. Lu, Z. Y. Li, J. Y. Lei, X. C. Liu, Z. J. Wang, H. N. Zhang, C. Wang. One-Dimensional Polyelectrolyte/Polymeric Semiconductor Core/Shell Structure: Sulfonated Poly(arylene ether ketone)/Polyaniline Nanofibers for Organic Field-Effect Transistors, Adv. Mater., 2011, 23, 5109–5112.

35. X. R. Xu, J. H. Sun, H. N. Zhang, Z. J. Wang, B. Dong, T. T. Jiang, W. Wang, Z. Y. Li, C. Wang.  Effects of Al doping on SnO2 nanofibers in hydrogen sensor, Sen. Actuators, B, 2011, 160, 858–863.

34. X. Q. Lu, S. X. Wei, C.-M. L. Wu, S. R. Li, W. Y. Guo. Can polypyridyl Cu(I)-based complexes provide promising sensitizers for dye-sensitized solar cells? A theoretical insight into Cu(I) versus Ru(II) sensitizers. J. Phys. Chem. C, 2011, 115, 3753–3761.

33. X. Q. Lu, S. X. Wei, C.-M. L. Wu, W. Y. Guo, L. M. Zhao. Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells.J. Organomet. Chem., 2011, 696, 1632–1639.

32. X. Q. Lu, S. X. Wei, C.-M. L. Wu, N. Ding, S. R. Li, L. M. Zhao, W. Y. Guo. Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells. Part I: Polypyridyl ancillary ligands. Int. J. Photoenergy, 2011, art. no. 316952.

31. Y. Y. Li, W. Y. Guo, L. M. Zhao, Z. C. Liu, X. Q. Lu,H. H. Shan. Theoretical investigation of the reaction of Mn+ with ethylene oxide. J. Phys. Chem. A, 2011, 116, 512–519.

30. R. B. Jiang, W. Y. Guo, M. Li, H. Y. Zhu, L. M. Zhao, X. Q. Lu, H. H. Shan. Methanol dehydrogenation on Rh(1 1 1): a density functional and microkinetic modeling study. J. Mol Catal. A: Chem., 2011, 344, 99–110.

29. H. Y. Zhu, W. Y. Guo, M. Li, L. M. Zhao, S. R. Li, Y. Li, X. Q. Lu, H. H. Shan. Adsorption and desulfurization of thiophene and its hydrogenated derivatives on Pt(111): implication for the mechanism of hydrodesulfurization over noble metal catalysts. ACS Catal., 2011, 1, 1498–1510.

28. L. M. Zhao, W. Y. Guo, Z. C. Liu, Y. Y. Li, X. Q. Lu.Theoretical study of the gas-phase Fe+-mediated oxidation of ethane by N2O.Theor. Chem. Acc., 2011, 128, 349–358. 

 

2010年及以前

27. Z. J. Wang, Z. Y. Li, H. N. Zhang, W. Wang, C. Wang. Improved Hydrogen Monitoring Properties Based on p-NiO/n-SnO2 Heterojunction Composite Nanofibers, J. Phys. Chem. C, 2010, 114, 6100–6105.

26. Z. J. Wang, Z. Y. Li, L. Liu, X. R. Xu, H. N. Zhang, W. Wang, W. Zheng, C. Wang. A novel alcohol detector based on ZrO2-doped SnO2 electrospun nanofiber, J. Am. Ceram. Soc., 2010, 93, 634–637.

25. W. Zheng, X. F. Lu, W. Wang, B. Dong, H. N. Zhang, Z. J. Wang, X. R. Xu, C. Wang. A Rapidly Responding Sensor for Methanol Based on Electrospun In2O3–SnO2 Nanofibers, J. Am. Ceram. Soc., 2010, 93, 15–17.

24. H. N. Zhang, Z. Y. Li, L. Liu, X. R. Xu, Z. J. Wang, W. Wang, W. Zheng, C. Wang. Enhancement of hydrogen monitoring properties based on Pd-SnO2 composite nanofibers, Sen. Actuators, B, 2010, 147, 111–115.

23. W. Zheng, X. F. Lu, W. Wang, Z. J. Wang, M. X. Song, Y. Wang, C. Wang. Fabrication of novel Ag nanowires/poly (vinylidene fluoride) nanocomposite film with high dielectric constant, Physica Atatus Solidi (a), 2010, 207, 1870–1873.

22. Z. J. Wang, Z. Y. Li, H. N. Zhang, C. Wang. Improved photocatalytic activity of mesoporous ZnO-SnO2 coupled nanofibers,Catal. Commun., 2009, 11, 257–260.

21. X. F. Song,Z. J. Wang, Y. B. Liu, C. Wang, L. J. Li. A highly sensitive ethanol sensor based on mesoporous ZnO-SnO2 nanofibers, Nanotechnology, 2009, 20, 075501.

20. W. Wang, Z. Y. Li, L. Liu, H. N. Zhang, W. Zheng, Y. Wang, H. M. Huang, Z. J. Wang, C. Wang. Humidity sensor based on LiCl-doped ZnO electrospun nanofibers, Sen. Actuators, B, 2009, 141, 404–409.

19. W. Zheng, X. F. Lu, W. Wang, Z. Y. Li, H. N. Zhang, Y.u Wang, Z. J. Wang, C. Wang. A highly sensitive and fast-responding sensor based on electrospun In2O3 nanofibers, Sen. Actuators, B, 2009, 142, 61–65.

18. X. F. Song, Z. J. Wang, Z. Y. Li, C. Wang. Ultrafine porous carbon fibers for SO2 adsorption via electrospinning of polyacrylonitrile solution, J Colloid Interface Sci., 2008, 327, 388–392.

17. X. Q. Lu, S. X. Wei, W. Y. Guo, C.-M. L. Wu. Mechanistic insight into the gas-phase reactions of methylamine with ground state Co+(3F) and Ni+(2D). J. Phys. Chem. A, 2010, 114, 12490–12497.

16. X. Q. Lu, C.-M. L. Wu, S. X. Wei, W. Y. Guo. DFT/TD-DFT investigation of electronic structures and spectra properties of Cu-based dye sensitizers. J. Phys. Chem. A, 2010, 114, 1178–1184.

15. X. Q. Lu, W. Y. Guo, T. F. Yang, L. M. Zhao, S. C. Du, L. Wang, H. H. Shan. Gas-phase reactions of Co+ with ethylamine: A theoretical approach to the reaction mechanisms of transition metal ions with primary amines. J. Phys. Chem. A, 2008, 112, 5312–5321.

14. X. Q. Lu, W. Y. Guo, L. M. Zhao, X. F. Chen, Q. T. Fu, Y. Ma. Hydride abstraction of methylamine with Cu+(1S) in the gas phase: A density functional theory study.J. Organomet. Chem., 2007, 692, 3796–3803.

13. R. B. Jiang, W. Y. Guo, M. Li, X. Q. Lu, J. Y. Yuan, H. H. Shan. Dehydrogenation of methanol on Pd(100): comparison with the results of Pd(111). Phys. Chem. Chem. Phys., 2010, 12, 7794–7803.

12. M. Li, W. Y. Guo, R. B. Jiang, L. M. Zhao, X. Q. Lu, H. Y. Zhu, D. L. Fu, H. H. Shan. Mechanism of the ethylene conversion to ethylidyne on Rh(111): a density functional investigation. J. Phys. Chem. C, 2010, 114, 8440–8448.

11. M. Li, W. Y. Guo, R. B. Jiang, L. M. Zhao, X. Q. Lu, H. Y. Zhu, D. L. Fu, H. H. Shan. Density functional study of ethanol decomposition on Rh(111). J. Phys. Chem. C, 2010, 114, 21493–21503.

10. H. Y. Zhu, W. Y. Guo, R. B. Jiang, L. M. Zhao, X. Q. Lu, M. Li,D. L. Fu, H. H. Shan.Decomposition of methanthiol on Pt(111): a density functional investigation. Langmuir, 2010, 26, 12017–12025.

9. L. M. Zhao, Y. Wang, W. Y. Guo, H. H. Shan, X. Q. Lu, T. F. Yang. Theoretical investigation of the Fe+-catalyzed oxidation of acetylene by N2O. J. Phys. Chem. A, 2008, 112, 5676–5683.

8. L. M. Zhao, Z. C. Liu, W. Y. Guo, X. Q. Lu, X. Q. Lin, H. H. Shan. Mechanisms for the Ni+-mediated oxidation of benzene to phenol by N2O. Chem. Phys. Lett., 2008, 463, 54–59.

7. L. M. Zhao, W. Y. Guo, T. F. Yang, X. Q. Lu. Theoretical survey of the potential energy surface of methyl nitrite + Cu+ reaction. J. Phys. Chem. A, 2007, 112, 533–541.

6. W. Y. Guo, T. Yuan, X. F. Chen, L. M. Zhao, X. Q. Lu, S. J. Wu. Theoretical investigation of C-H activation in Mg+-CH3X (X=H, NH2 and CHO). J. Mol. Struct. – Theochem., 2006, 764, 177–186.

5. L. M. Zhao, R. R. Zhang, W. Y. Guo, X. Q. Lu. The oxidation pathways of Ti+ by acetaldehyde in the gas phase: a density functional theory investigation. Chem. Phys. Lett., 2006, 431, 56–61.

4. L. M. Zhao, R. R. Zhang, W. Y. Guo, S. J. Wu, X. Q. Lu. Theoretical investigation of the decarbonylation of acetaldehyde by Fe+and Cr+. ChemPhysChem,2006, 7, 1345–1354.

3. H. C. Liu, Y. H. Hu, S. H. Yang, W. Y. Guo, X. Q. Lu, L. M. Zhao. Experimental and computational studies of intracomplex reactions in Mg+ (primary, secondary alkylamine) complexes induced by photoexcitation of Mg+. Chem. Eur. J., 2005, 11, 6392–6406.

2. L. M. Zhao, R. R. Zhang, W. Y. Guo, S. J. Wu, X. Q. Lu. Does the Co+-assisted decarbonylation of acetaldehyde occur via C–C or C–H activation? A theoretical investigation using density functional theory. Chem. Phys. Lett., 2005, 414, 28–33.

1. W. Y. Guo, X. Q. Lu, S. Q. Hu, S. H. Yang. Ab initio study of hydride abstraction reaction in the Mg+-NH2CH3 complex. Chem. Phys. Lett., 2003, 381, 109–116.