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	Activation mechanisms of h-2, o-2, h2o, co2, co, ch4 and c2hx on metallic mo2c(001) as well as mo/c terminated mo2c(101) from density functional theory computations
	Shi, Yun1,2,3; Yang, Yong1,2; Li, Yong-Wang1,2; Jiao, Haijun1,4
刊名	Applied catalysis a-general
	2016-08-25
卷号	524页码:223-236
关键词	Co2 Co C2hx Ch4 H2o Pbe-d3 Mo2c
ISSN号	0926-860X
DOI	10.1016/j.apcata.2016.07.003
通讯作者	Jiao, haijun(haijun.jiao@catalysis.de)
英文摘要	On the basis of spin-polarized periodic density functional theory including the latest dispersion correction (pbe-d3), the mechanisms of h-2, o-2, h2o, co2, co, ch4 and c2hx dissociative adsorption on the hexagonal mo2c surface have been computed. in our study we used the metallic mo2c(001) surface as well as the mo2c(101) surface with mo/c = 1/1 ratio. it is found that the dissociative adsorptions of these small molecules are exothermic and have low barriers; and the mo2c(001) surface has much stronger dissociative adsorption than the mo2c(101) surface. in contrast to the mo2c(001) surface, oh+h and o+2h can form equilibrium on mo2c(101) surface. for c2hx dissociative adsorption on the mo2c(001) surface, c-h bond dissociation is kinetically much more favorable than the c-c bond dissociation, and the optimum c2h6 dissociation route follows the order of c2h6 -> ch3ch2 + h -> c2h4 + 2h -> ch2ch + 3h -> c2h2 + 4h -> c2h + 5h -> c-2 + 6h. due to the very strong dissociative adsorption energies, both surfaces can be oxidized easily by using h2o; and high oxygen coverage can be expected. the mo2c(001) surface can uptake more surface o atoms than the mo2c(101) surface. these surfaces can also be carburized by using ch4, albeit in less extent. on the surface with co-adsorbed co2 + 4h; co2 dissociation (co2 -> co + o -> c + 2o) is more favorable than the hydrogenation of co2 (co2 + h -> hcoo or cooh) and co (co + h -> hco or coh). it is noted that co2 hydrogenation towards ch4 formation is unlikely on the mo2c(001) surface, while the effective barrier of surface c hydrogenation on the mo2c(101) surface can be reduced by 2o and 2oh pre-covered surfaces. (c) 2016 elsevier b.v. all rights reserved.
WOS关键词	NEUTRON POWDER DIFFRACTION ; AUGMENTED-WAVE METHOD ; MOLYBDENUM CARBIDES ; HEMICARBIDES M2C1-X ; HYDROGENATION ; CATALYSTS ; SURFACE ; CONVERSION ; MO2C ; TEMPERATURE
WOS研究方向	Chemistry ; Environmental Sciences & Ecology
WOS类目	Chemistry, Physical ; Environmental Sciences
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000382349600026
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2375700
专题	中国科学院大学
通讯作者	Jiao, Haijun
作者单位	1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Synfuels China Co Ltd, Natl Energy Ctr Coal Liquids, Beijing 101400, Peoples R China 3.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 4.Univ Rostock, Leibniz Inst Katalyse eV, Albert Einstein Str 29a, D-18059 Rostock, Germany
推荐引用方式 GB/T 7714	Shi, Yun,Yang, Yong,Li, Yong-Wang,et al. Activation mechanisms of h-2, o-2, h2o, co2, co, ch4 and c2hx on metallic mo2c(001) as well as mo/c terminated mo2c(101) from density functional theory computations[J]. Applied catalysis a-general,2016,524:223-236.
APA	Shi, Yun,Yang, Yong,Li, Yong-Wang,&Jiao, Haijun.(2016).Activation mechanisms of h-2, o-2, h2o, co2, co, ch4 and c2hx on metallic mo2c(001) as well as mo/c terminated mo2c(101) from density functional theory computations.Applied catalysis a-general,524,223-236.
MLA	Shi, Yun,et al."Activation mechanisms of h-2, o-2, h2o, co2, co, ch4 and c2hx on metallic mo2c(001) as well as mo/c terminated mo2c(101) from density functional theory computations".Applied catalysis a-general 524(2016):223-236.

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