AdsorptionofNi_n（n=1-4）clustersonperfectandO-defectiveCuAl2O4surfaces:ADFTstudy

被引：0

作者：

Li Li ^{[1
]}

Liu Shi ^{[1
]}

Xiaohu Yu ^{[2
]}

Shaojun Qing ^{[3
]}

Zhixian Gao ^{[3
]}

Qiquan Luo ^{[4
]}

Gang Feng ^{[1
]}

Rongbin Zhang ^{[1
]}

机构：

[1] Key Laboratory of Jiangxi Province for Environment and Energy Catalysis,Institute of Applied Chemistry,College of Chemistry,Nanchang University

[2] Institute of Theoretical and Computational Chemistry,Shaanxi Key Laboratory of Catalysis,School of Chemcal & Environment Sciences,Shaanxi University of Technology

[3] State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences

[4] Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China

来源：

Chinese Chemical Letters | 2019年 / 30卷 / 06期

关键词：

Ni clusters; CuAl2O4; spinel; Density functional theory; Adsorption; Growth and aggregation;

D O I：

暂无

中图分类号：

O614.121 [铜Cu]; O647.31 [吸附理论];

学科分类号：

070301 ; 081704 ; 070304 ;

摘要：

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.Howeve r,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>y-Al2 O3（110）>CuAl2 O4（110）>CuAl2 O4（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 y-Al2 O3.

引用

页码：1147 / 1152

页数：6

共 50 条

[21] Density functional theory study on the structures and properties of (Ca3N2)n (n=1-4) clusters [J].

Chen Yu-Hong ;

Kang Long ;

Zhang Cai-Rong ;

Luo Yong-Chun ;

Yuan Li-Hua ;

Li Yan-Long .

ACTA PHYSICA SINICA, 2008, 57 (10) :6265-6270

[22] Density functional theory study on (F2AlN3) n (n=1-4) clusters [J].

Xia, Qi-Ying ;

Ma, Deng-Xue ;

Lin, Qing-Fu ;

Zhao, Wen-Wei .

STRUCTURAL CHEMISTRY, 2012, 23 (02) :545-550

[23] Theoretical study on the structures and properties of (Br2AlN3) n (n=1-4) clusters [J].

Xia, Q. Y. ;

Ma, D. X. ;

Li, D. J. ;

Zhao, W. W. .

JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 54 (01) :32-39

[24] First principles study on the adsorption of Ptn (n=1-4) on γ-Al2O3(110) surface [J].

Liu, Yulu ;

Cen, Wanglai ;

Feng, Gang ;

Chu, Yinghao ;

Kong, Dejin ;

Yin, Huaqiang .

APPLIED SURFACE SCIENCE, 2014, 313 :424-431

[25] A theoretical investigation on the Cr(H2O)0,1+n (n=1-4) clusters by density functional theory methods [J].

Han, JG ;

Morales, JA .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 756 (1-3) :55-61

[26] Structure and Stability of (MN)nHm(M=Ga, In; n=1-4; m=1, 2) clusters [J].

Ji Yong-Jun ;

Wu Hai-Shun ;

Zhang Fu-Qiang ;

Jia Jian-Feng .

ACTA PHYSICO-CHIMICA SINICA, 2008, 24 (02) :257-262

[27] Density functional theory study on (Mg(BH4))n (n=1-4) clusters as a material for hydrogen storage [J].

Li, Xiao-Hong ;

Ju, Xue-Hai .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1025 :46-51

[28] Theoretical study on structure and properties of B2Hm(NO2)n(m=2-5;n=1-4) [J].

Hu, Haiyan ;

Wang, Yonghong ;

Wang, Hongbin .

BULGARIAN CHEMICAL COMMUNICATIONS, 2016, 48 :327-332

[29] Planar tetracoordinate carbon CNi4H4 cluster and its nanoribbon complexes [(CNi4H2)n(C4H6)n+1] (n=1-4) stabilized using aromatic butadiene ligands [J].

Guo, Jin-Chang ;

Feng, Lin-Yan ;

Zhang, Xiao-Ying .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2018, 1125 :95-102

[30] CO adsorption on FeN (N=1-4) transition metal clusters: a density functional theory study [J].

Sinha, Vivek ;

Ghorai, Pradip Kr. .

CURRENT SCIENCE, 2014, 106 (09) :1243-1248

← 1 2 3 4 5 →