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题名: Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study
作者: Huang, Chuan-Qi1, 2;  Li, Wei-Xue1, 2, 3
关键词: Magnetism ;  Surface orientation ;  Molecule adsorption ;  First-principles theory ;  Electronic structure
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2017-10-01
DOI: 10.1016/S1872-2067(17)62883-3
卷: 38, 期:10, 页:1736-1748
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: The influence of the magnetism of transition metal oxide, nickel(II) oxide (NiO), on its surface reactivity and the dependence of surface reactivity on surface orientation and reactant magnetism were studied by density functional theory plus U calculations. We considered five different antiferro-magnetically ordered structures and one ferromagnetically ordered structure, NiO(001) and Ni(011) surfaces, paramagnetic molecule NO, and nonparamagnetic molecule CO. The calculations showed that the dependence of surface energies on magnetism was modest, ranging from 49 to 54 meV/angstrom(2) for NiO(001) and from 162 to 172 meV/angstrom(2) for NiO(011). On NiO(001), both molecules preferred the top site of the Ni cation exclusively for all NiO magnetic structures considered, and calculated adsorption energies ranged from -0.33 to -0.37 eV for CO and from -0.42 to -0.46 eV for NO. On NiO(011), both molecules preferred the bridge site of two Ni cations irrespective of the NiO magnetism. It was found that rather than the long-range magnetism of bulk NiO, the local magnetic order of two coordinated Ni cations binding to the adsorbed molecule had a pronounced influence on adsorption. The calculated NO adsorption energy at the (up down arrow.) bridge sites ranged from -0.99 to -1.05 eV, and become stronger at the (up arrow up arrow) bridge sites with values of -1.21 to -1.30 eV. For CO, although the calculated adsorption energies at the (up down arrow) bridge sites (-0.73 to -0.75 eV) were very close to those at the (up arrow up arrow) bridge sites (-0.71 to -0.72 eV), their electron hybridizations were very different. The present work highlights the importance of the local magnetic order of transition metal oxides on molecular adsorption at multi-fold sites. (C) 2017, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: AUGMENTED-WAVE METHOD ;  BAND THEORY ;  METAL-OXIDES ;  TRANSITION ;  NIO ;  CATALYSIS ;  NO ;  CO ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000414724800010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149699
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Coll Chem & Mat Sci,iChEM,CAS Ctr Excellence Nano, Hefei 230026, Anhui, Peoples R China

Recommended Citation:
Huang, Chuan-Qi,Li, Wei-Xue. Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study[J]. CHINESE JOURNAL OF CATALYSIS,2017,38(10):1736-1748.
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