Adsorption of Ni_n(n=1-4)clusters on perfect and O-defective CuAl_2O_4 surfaces:A DFT study

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英文篇名：Adsorption of Ni_n(n=1-4)clusters on perfect and O-defective CuAl_2O_4 surfaces:A DFT study 作者：Li ; Li ; Liu ; Shi ; Xiaohu ; Yu ; Shaojun ; Qing ; Zhixian ; Gao ; Qiquan ; Luo ; Gang ; Feng ; Rongbin ; Zhang 英文作者：Li Li;Liu Shi;Xiaohu Yu;Shaojun Qing;Zhixian Gao;Qiquan Luo;Gang Feng;Rongbin Zhang;Key Laboratory of Jiangxi Province for Environment and Energy Catalysis,Institute of Applied Chemistry,College of Chemistry,Nanchang University;Institute of Theoretical and Computational Chemistry,Shaanxi Key Laboratory of Catalysis,School of Chemcal & Environment Sciences,Shaanxi University of Technology;State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences;Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China; 英文关键词：Ni clusters;;CuAl_2O_4 spinel;;Density functional theory;;Adsorption;;Growth and aggregation 中文刊名：FXKB 英文刊名：中国化学快报(英文版) 机构：Key Laboratory of Jiangxi Province for Environment and Energy Catalysis,Institute of Applied Chemistry,College of Chemistry,Nanchang University;Institute of Theoretical and Computational Chemistry,Shaanxi Key Laboratory of Catalysis,School of Chemcal & Environment Sciences,Shaanxi University of Technology;State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences;Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China; 出版日期：2019-06-15 出版单位：Chinese Chemical Letters 年：2019 期：v.30 基金：the National Natural Science Foundation of China(Nos. 21763018, 21673270, 21503254 and 21875096);; the Natural Science Foundation of jiangxi Province, China(Nos. 20181BAB203016, 20181BCD40004) 语种：英文; 页：FXKB201906005 页数：6 CN：06 ISSN：11-2710/O6 分类号：31-36

摘要

The density functional theory was employed to investigate the adsorption of Ni_n(n=1-4)on the perfect and O-defect CuAl_2O_4 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 CuAl_2O_4 surfaces.The adsorption of Ni_n(n=1-4)absorbed on the O-defect CuAl_2O_4(100)surface is less stable than on the perfect CuAl_2O_4(100)surface.Howeve r,the adsorption energy for Ni_n(n=1-4)on the O-defect CuAl_2O_4(110)surface is close to on the perfect CuAl_2O_4(110)surface.Bader charge and partial density of states(PDOS)analysis revel that the adsorption of Ni on the CuAl_2O_4 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-Al_2 O_3(110)>CuAl_2 O_4(110)>CuAl_2 O_4(100).This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl_2O_4 spinel performs much better stability than on the y-Al_2 O_3.
        The density functional theory was employed to investigate the adsorption of Ni_n(n=1-4)on the perfect and O-defect CuAl_2O_4 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 CuAl_2O_4 surfaces.The adsorption of Ni_n(n=1-4)absorbed on the O-defect CuAl_2O_4(100)surface is less stable than on the perfect CuAl_2O_4(100)surface.Howeve r,the adsorption energy for Ni_n(n=1-4)on the O-defect CuAl_2O_4(110)surface is close to on the perfect CuAl_2O_4(110)surface.Bader charge and partial density of states(PDOS)analysis revel that the adsorption of Ni on the CuAl_2O_4 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-Al_2O_3(110)>CuAl_2 O_4(110)>CuAl_2 O_4(100).This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl_2O_4 spinel performs much better stability than on the y-Al_2O_3.

引文

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