Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)

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	Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)
	X. Y. Sun; B. Li; H. Metiu
	2013
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	117 期号:14 页码:7114-7122
摘要	We report the results of density-functional theory calculations for the dissociative adsorption of methane (DAM) on CaO(001) doped with Li, Na, K, and Cu. The presence of these dopants lowers the energy of oxygen-vacancy formation, increases the energy of the DAM reaction, and lowers the activation energy for DAM. We performed the same calculations for a stepped CaO(001) surface doped with Na and found that Na prefers being located at a step and the activation energy for DAM is lower at this step than on the doped, flat surface. We propose that such trends are valid for all oxides doped with lower-valence dopants
部门归属	[sun, xiaoying ; metiu, horia] univ calif santa barbara, dept chem & biochem, santa barbara, ca 93106 usa. [li, bo] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. ; metiu, h (reprint author), univ calif santa barbara, dept chem & biochem, santa barbara, ca 93106 usa. ; metiu@chem.ucsb.edu
关键词	Evans-polanyi Relation Minimum Energy Paths Initio Molecular-dynamics Transition-metal Surfaces Oxygen-vacancy Formation Finding Saddle-points Augmented-wave Method Elastic Band Method Co Oxidation Heterogeneous Catalysis
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71486
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Y. Sun,B. Li,H. Metiu. Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)[J]. Journal of Physical Chemistry C,2013,117(14):7114-7122.
APA	X. Y. Sun,B. Li,&H. Metiu.(2013).Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001).Journal of Physical Chemistry C,117(14),7114-7122.
MLA	X. Y. Sun,et al."Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)".Journal of Physical Chemistry C 117.14(2013):7114-7122.