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1、文献阅读情况及下一步工作计划,汇报人：黄婷婷 导 师：王宝俊 教授 章日光 教授 2014.03.21,目录,Mo2C及MoS2表面CO吸附及加氢甲烷化,1,存在问题,2,下一步工作计划,2,Mo2C表面CO加氢甲烷化,Patterson at el. Fcc-Mo2C及hcp-Mo2C CO加氢主产物为CH4和CO2 Ranhotra and Reimer： Fcc-Mo2C比hcp-Mo2C催化CO加H活性更高 CO HCO H2CO H2COH CH2 CH3,CH4,H/O存在hcp-Mo2C（101）使 CH3+H活化能降低，O存在使Fcc-Mo2C(100)活化能升高,1,2,2,
2、无碱金属(K)助Mo2C表面，CO加氢主要生成C1-5烷烃，反之生成甲醇和乙醇,K-doped fcc-Mo2C(001)使CO吸附能增加，且CO解离能垒升高，,Fcc-Mo2C(100)和hcp-Mo2C(001)研究表明Mo- terminate 对CO吸附能和催化活性高于C-terminate,1,2,2,MoS2模型,MoS2特性及甲烷化机理,1,2,2,抗硫中毒和抗积碳,MoS2(10-10)surface:Mo-terminate(42%S)及S-terminate(50%) 甲烷化 机理：,CO HCO H2CO H2COH CH2 CH3,CH4,Pure MoS2(10-10
3、）surface甲烷化机理：,CO CHO CH2O CH3 CH4，但 是full Mo和full S 不稳定,1,2,2,参考文献,1 Qi K, Wang G. A first-principles study of CO hydrogenation into methane on molybdenumJ. Surface Science, 2013, 614:53-63. 2 Zeng T, Wen X, Wu G. Density Functional Theory Study of CO Adsorption on Molybdenum SulfideJ. J. Phys. Che
4、m, 2005, 109:2846-2854. 3 Andersen A, etal. Effects of potassium doping on CO hydrogenation over MoS2 catalysts: AJ. Catalysis Communications, 2014. 4 Wang T, Li Y, Wang J. High Coverage CO Adsorption and Dissociation on theJ. JPCC, 2014, 118(6):3162-3171.,1,2,2,5 Single-Layer MoS2with Sulfur Vacanc
5、ies: Structure and Catalytic. Duy Le, Takat B. Rawal, and Talat S. RahmanJ. JPCC, 2014, 118(10):5346-5351. 6 Shi X, Jiao H, JianguoWang. CO Hydrogenation Reaction on Sulfided Molybdenum CatalystsJ. catalysis, 2009, 312(12):7-17. 7 Chen Y, Wen X Z, Jiao H. Mechanistic aspect of ethanol synthesis from methanol under CO hydrogenationJ. catalysis, 2010, 329:77-85.,1,2,2,认真学习相关软件,下步工作计划,继续阅读相关文献，积累知识，深入课题,Thank You !,
