PDF《Annual Report 2011》

2011 5. 煤热解反应中分子内氢原子转移与氮、硫迁移规律的关系 研究目标: 形成一个比较准确地描述煤热解反应中分子内氢原子转移过 程与氮、硫迁移规律关系的模型化合物体系.建立一个正则振动 光谱分析与热解-红外光谱、电子顺磁共振光谱测定相结合,用 于研究煤中含氮、含硫模型化合物热解反应分子内氢原子转移和 其他自由基过程反应机理的理论和方法;

理论上阐明煤炭高效、 洁净利用过程的氮、硫迁移规律的若干关键化学问题. 基金支持:山西省自然科学青年基金(2009021015),经费5万元 起止年月:2008.01 ~ 2011.12 项目负责人:章日光 Quantum Chemistry Research Group Annual Report

2011 1. Zhang Riguang, Liu Hongyan, Ling Lixia, Li Zhong, Wang Baojun. A DFT study on the formation of CH3O on Cu2O(1

1 1) surface by CH3OH decomposition in the absence or presence of oxygen. Applied Surface Science, 2011, 257( 9): 4232-4238 (SCI) 2. Riguang Zhang, Lixia Ling, Zhong Li, Baojun Wang. Solvent effects on Cu2O(1

1 1) surface proerties and CO adsorption on Cu2O(1

1 1) surface: A DFT study. Applied Catalysis A: General, 2011, 400( 1-2): 142-147 (SCI) 3. Riguang Zhang, Hongyan Liu, Baojun Wang, Jun Ren, Zhong Li. Adsorption and dissociation of O2 on CuCl(1

1 1) surface: A density functional theory study. Applied Surface Science, 2011, 258(1): 408-413 (SCI) 4. Jianming Liang, Riguang Zhang, Qiang Zhao, Jinxiang Dong, Baojun Wang, Jinping Li. Molecular simulation of hydrogen storage in ion-exchanged Mazzite and Levyne zeolites. Computational and Theoretical Chemistry, In Press, Available online

11 November 2011(SCI) 5. Hongyan Liu, Riguang Zhang, Ruixia Yan, Baojun Wang, Kechang Xie. CH4 dissociation on NiCo (1

1 1) surface: A first-principles study. Applied Surface Science, 2011, 257( 21): 8955-8964 (SCI) 6. Hongyan Liu, Riguang Zhang, Fangyuan Ding, Ruixia Yan, Baojun Wang, Kechang Xie. A first-principles study of C + O reaction on NiCo(1

1 1) surface. Applied Surface Science, 2011, 257( 22): 9455-9460 (SCI) 2011年课题组发表的学术论文 Quantum Chemistry Research Group Annual Report

2011 7. Riguang Zhang, Hongyan Liu, Huayan Zheng, Lixia Ling, Zhong Li, Baojun Wang, Adsorption and dissociation of O2 on the Cu2O(111) surface: Thermochemistry, reaction barrier. Applied Surface Science, 2011, 257(11): 4787-4794 (SCI) 8. Riguang Zhang, Baojun Wang, Hongyan Liu, and Lixia Ling Effect of Surface Hydroxyls on CO2 Hydrogenation Over Cu/γ-Al2O3 Catalyst: A Theoretical Study . J. Phys. Chem. C, 2011,

115 (40): 19811C19818 (SCI) 9. HongyanLiu, RuixiaYan, RiguangZhang, BaojunWang, Kechang Xie. A DFT theoretical study of CH4 dissociation on gold-alloyed Ni(111) surface, Journal of Natural Gas Chemistry, 2011,

20 (6): 611-617 (SCI) 10. Baojun Wang, Luzhi Song, Riguang Zhang. The dehydrogenation of CH4 on Rh(1

1 1), Rh(1

1 0) and Rh(1

0 0) surfaces: A density functional theory study. Applied Surface Science, 2011, doi:10.1016/j.apsusc.2011.12.012 (SCI) 11. Jinxiang Xue, Riguang Zhang, Yanping Liu, Baojun Wang.The alloying of Ti, C, N in bulk a-Fe and their effects on bond characters, Acta Phys. Sin.(SCI) 12. Xiaodong Xie , Yuying Hao , Riguang Zhang, Baojun Wang . Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory,Acta Phys. Sin. (SCI) Quantum Chemistry Research Group Annual Report

2011 2011年课题组参加的学术会议

1、王宝俊、刘红艳和阎瑞霞参加了由中国化学会主办、中国科 学技术大学化学与材料科学学院和合肥微尺度物质科学国家实 验室承办的D第十一届全国量子化学会议‖, 中国・ 合肥.2011.5.27 ~ 2011.5.30 会议论文: 《第一性原理研究SMSI对CH4解离的影响―电子气模型》刘红艳 《Ni-M(M=Mn,Fe,Co,Cu)和MgO之间的相互作用及其对CO2吸附的影响》 阎瑞霞