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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
Source PublicationJournal of Physical Chemistry C
ISSN1932-7447
Volume117Issue:14Pages:7114-7122
AbstractWe 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
description.department[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
KeywordEvans-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
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71486
Collection中国科学院金属研究所
Recommended Citation
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.
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