文献阅读情况及下一步工作计划

1、文献阅读情况及下一步工作计划目录目录l Mo2C及MoS2表面CO吸附及加氢甲烷化1l 存在问题2l下一步工作计划2Mo2C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122 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

2、-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-terminate122不同覆盖度不同覆盖度CO在在fcc-Mofcc-Mo2 2C(100)C(100)面吸附和解离面吸附和解离Mo-terminate: nco=9-16分子吸附; nco=8既有分子吸附也有解离吸附; nco=1-7解离吸附 P(22)-6LC-terminate: nco=1-16分子吸附P(22)-6L122MoS2模型MoSMoS2 2特性及甲烷化机理特性及甲烷化机理1

3、22 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）surface甲烷化机理： CO CHO CH2O CH3 CH4，但 是full Mo和full S 不稳定 122参考文献1 Qi K, Wang G. A first-principles study of CO hydrogenation into methane on molybdenumJ. Surface Science, 2013, 614:

4、53-63.2 Zeng T, Wen X, Wu G. Density Functional Theory Study of CO Adsorption on Molybdenum SulfideJ. J. Phys. Chem, 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 C

5、O Adsorption and Dissociation on theJ. JPCC, 2014, 118(6):3162-3171.1225 Single-Layer MoS2with Sulfur Vacancies: 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