Citation: Li Li, Liu Shi, Yu Xiaohu, Qing Shaojun, Gao Zhixian, Luo Qiquan, Feng Gang, Zhang Rongbin. Adsorption of Ni_n (n=1 -4) clusters on perfect and O-defective CuAl₂O₄ surfaces: A DFT study[J]. Chinese Chemical Letters, ;2019, 30(6): 1147-1152. doi: 10.1016/j.cclet.2019.03.047 shu

Adsorption of Ni_n (n=1 -4) clusters on perfect and O-defective CuAl₂O₄ surfaces: A DFT study

Li Li ^a ,
Liu Shi ^a ,
Yu Xiaohu ^b ,
Qing Shaojun ^c ,
Gao Zhixian ^c ,
Luo Qiquan ^d ,
Feng Gang ^a,*, ,
Zhang Rongbin ^a,*,

a.
Key Laboratory of Jiangxi Province for Environment and Energy Catalysis, Institute of Applied Chemistry, College of Chemistry, Nanchang University, Nanchang 330031, China
b.
Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Sciences, Shaanxi University of Technology, Hanzhong 723000, China
c.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
d.
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China

fenggang@ncu.edu.cn

rbzhang@ncu.edu.cn

Received Date: 26 December 2018
Revised Date: 24 March 2019
Accepted Date: 27 March 2019
Available Online: 28 June 2019

Figures(4)

The density functional theory was employed to investigate the adsorption of Ni_n (n=1-4) on the perfect and O-defect CuAl₂O₄ surfaces. The computational results show that for single Ni atom on the perfect spinel (100) surface, the adsorption energy is -5.30 eV, much larger than Ni on other CuAl₂O₄ surfaces. The adsorption of Ni_n (n=1-4) absorbed on the O-defect CuAl₂O₄ (100) surface is less stable than on the perfect CuAl₂O₄ (100) surface. However, the adsorption energy for Ni_n (n=1-4) on the O-defect CuAl₂O₄ (110) surface is close to on the perfect CuAl₂O₄ (110) surface. Bader charge and partial density of states (PDOS) analysis revel that the adsorption of Ni on the CuAl₂O₄ spinel surface is accompanied by charge transfer from the metal to the support. The growth and aggregations analysis show that the general growth and aggregation ability for Ni_n clusters follow the order:gas phase > γ-Al₂O₃ (110) > CuAl₂O₄ (110) > CuAl₂O₄ (100). This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl₂O₄ spinel performs much better stability than on the γ-Al₂O₃.
- Ni clusters,
- CuAl₂O₄ spinel,
- Density functional theory,
- Adsorption,
- Growth and aggregation
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Adsorption of Nin (n=1 -4) clusters on perfect and O-defective CuAl2O4 surfaces: A DFT study

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Adsorption of Ni_n (n=1 -4) clusters on perfect and O-defective CuAl₂O₄ surfaces: A DFT study