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1. Rong-Rong Ren,Cun-Qin Lv(通讯联系人), Jian-Hong Liu, Gui-Chang Wang. Investigation of the oxygen coverage of propylene epoxidation on Ag(111) surfaces from DFT. Computational and Theoretical Chemistry. 2022, 1214, 113739. 1. Wan-Ying Wang, Jian-Hong Liu, Cun-Qin Lv(通讯联系人), Rong-Rong Ren, Gui-Chang Wang. Dry reforming of methane on Ni(111) surface with different Mo doping ratio: DFT-assisted microkinetic study.Applied surface science.2022, 581, 152310. 2.Jian Wang,Cun-Qin Lv(通讯联系人), Jian-Hong Liu, Rong-Rong Ren, Gui-Chang Wang. Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111),International journal of hydrogen energy, 2021, 46, 1592-1604. 3. Cunqin Lv, Jianhong Liu, Yong Guo, Guichang Wang. Selective hydrogenation of 1,3-butadiene over single Pt1/Cu(111) model catalysts: A DFT study.Applied surface science, 2019, 466: 946-955. 4. Cunqin Lv, Jianhong Liu,Jie Ren, Guichang Wang. Theoretical study of acetate decomposition on Au(111) surface: Oxygen-assisted γ-CH activation mechanism.International journal of hydrogen energy, 2018, 43: 17048-17056. 5. Linlin Ma, Cunqin Lv(通讯联系人), Guichang Wang. A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces.AppliedSurfaceScience, 2017, 410: 154-165. 6. Cunqin Lv, Jianhong Liu, Chun Jin, Yong Guo, Guichang Wang. A DFT + U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile (110) TiO2.Chem. Res. Chin. Univ, 2017, 33(3): 406-414. 7. Cunqin Lv, Jianhong Liu, Yong Guo, Xuemei Li, Guichang Wang. DFT + U investigation on the adsorption and initial decomposition of methylamine by a Pt single-atom catalyst supported on rutile (110)TiO2.AppliedSurfaceScience, 2016, 389: 411-418. 8. Cunqin Lv, Jianhong Liu, Yong Guo, Xuemei Li, Guichang Wang.Reaction mechanism of ethylene glycol decomposition on Pt model catalysts: A density functional theory study.AppliedSurfaceScience, 2016, 390: 1015-1022. 9. Jianhong Liu, Lingdong Meng,Cunqin Lv(通讯联系人), Guichang Wang. Selective hydrogenation of acetylene over TiO2-supported PdAg cluster: carbon species effect.RSC advances, 2016, 6: 14593. 10. Jianhong Liu, Cunqin Lv(通讯联系人), Chun Jin,Yong Guo, Xuemei Li,Guichang Wang.Density functional theoretical studies on the methanol adsorption and decomposition on Ru(0001) Surfaces.Chem. Res. Chin. Univ, 2016, 32(2): 234-241. 11.Cunqin Lv, Jianhong Liu, Guichang Wang. Origin of CO promotedmethanol oxidation in alkalinemedia catalyzed by gold: a first-principle investigation.CatalysisCommunications, 2015, 60: 60-64. 12. Yingqi wang, Cunqin Lv(通讯联系人), Guichang Wang. Chemisorbed oxygen atom on the activation of C–H bond in methane: a Rh model study.RSC advances, 2015, 5: 66221. 13.Cunqin Lv, Chang Liu, Guichang Wang. A DFT study of methanol oxidation on Co3O4.CatalysisCommunications, 2014, 45: 83-90. 14. Cunqin Lv, Jianhong Liu, Xiaofei Song, Yong Guo, Guichang Wang. Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study.The Journal of Molecular Modeling. 2014, 20: 2137. 15.Cunqin Lv, Jianhong Liu, Yong Guo, Guichang Wang. Decomposition of methylamine on nitrogen atom modified Mo(100): a density functional study. PhysicalChemistryChemicalPhysics 2012, 14: 6869-6882. 16. Jianhong Liu,Cunqin Lv (通讯联系人), Dongli Du, Yong Guo. Decomposition of methylamine on Mo(100) surface: A DFT Study.Journal of natural gas chemistry. 2012, 21(2): 132-137. 17. Cunqin Lv, Jun Li, Shuxia Tao, Kaicheng Ling, Guichang Wang.First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts.The Journal ofChemical Physics,2010, 132: 044111. 18.Cunqin Lv, Kaicheng Ling, Guichang Wang.Methane combustion on Pd-based model catalysts: structure sensitive or insensitive? The Journal ofChemicalPhysics, 2009, 131: 144704. 19.Cunqin Lv, Jun Li, Kaicheng Ling, Guichang Wang.Methylamine decomposition on nickel surfaces: a density functional theory study.Surface Science, 2010, 604: 779-787. 20.吕存琴,凌开成,王贵昌.甲烷在清洁 Pd(111) 及氧改性的 Pd(111) 表面解离的密度泛函理论研究.催化学报, 2009, 12(30): 1269-1275. 21.吕存琴,凌开成,尚贞锋,王贵昌.甲基、氨基和甲胺在清洁及C(N, O)改性的Mo(100)表面的吸附.物理化学学报, 2008, 24(8): 1366-1370. 22.吕存琴,凌开成,王贵昌. 甲胺在清洁及磷改性Mo(100)表面的解离.物理化学学报, 2009, 25(11): 2336-2342. |