Citation: Chuan-Qi Huang, Wei-Xue Li. Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study[J]. Chinese Journal of Catalysis, ;2017, 38(10): 1736-1748. doi: 10.1016/S1872-2067(17)62883-3 shu

Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study

Chuan-Qi Huang ^a,b, ,
Wei-Xue Li ^a,b,c

a. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academic of Sciences, Dalian 116023, Liaoning, China;
b. University of Chinese Academy of Sciences, Beijing 100049, Chinac;
c. Department of Chemical Physics, College of Chemistry and Materials Science, iChEM, CAS Center for Excellence in Nanoscience, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China

Received Date: 27 May 2017
Revised Date: 26 June 2017

Fund Project: This work was supported by the National Natural Science Foundation of China (91645202), the National Key R&D Program of China (2017YFB602205), the National Basic Research Program of China (2013CB834603), and the Frontier Science Key Project of Chinese Academy of Sciences (QYZDJ-SSW-SLH054).

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 antiferromagnetically 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/Å² for NiO(001) and from 162 to 172 meV/Å² 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 (↑↓) bridge sites ranged from -0.99 to -1.05 eV, and become stronger at the (↑↑) bridge sites with values of -1.21 to -1.30 eV. For CO, although the calculated adsorption energies at the (↑↓) bridge sites (-0.73 to -0.75 eV) were very close to those at the (↑↑) 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.
- Magnetism,
- Surface orientation,
- Molecule adsorption,
- First-principles theory,
- Electronic structure
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