《文献阅读情况及下一步工作计划.ppt》由会员分享，可在线阅读，更多相关《文献阅读情况及下一步工作计划.ppt（11页珍藏版）》请在三一办公上搜索。
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CO2Ranhotra 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,无碱金属
2、(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,不同覆盖度CO在fcc-Mo2C(100)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)-6L,1,2,2,MoS2模型,MoS2特性及甲烷
3、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）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,201
4、3,614:53-63.2 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 CO Adsorpti
5、on and Dissociation on theJ.JPCC,2014,118(6):3162-3171.,1,2,2,5 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 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!,
