Density functional theory study of p‐chloroaniline adsorption on Pd surfaces and clusters |
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Authors: | Xiaobo He Jinghui Lyu Hu Zhou Guilin Zhuang Xing Zhong Jian‐Guo Wang Xiaonian Li |
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Institution: | Institute of Industrial Catalysis, College of Chemical Engineering, Zhejiang University of Technology, , Hangzhou, 310032 People's Republic of China |
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Abstract: | The adsorption mode of aromatic molecules on transition metal surfaces plays a key role in their catalytic transformation. In this study, by means of density functional theory calculations, we systematically investigate the adsorption of p‐chloroaniline on a series of Pd surfaces, including stepped surfaces, flat surfaces, and clusters. The adsorption energies of p‐chloroaniline on these substrates Pd(221), Pd(211), Pd(111), Pd(100), Pd13‐icosahedral, Pd13‐cubo‐octahedron, Pd55] are ?1.90, ?2.13, ?1.70, ?2.11, ?2.53, ?2.65, ?2.23 eV, respectively. Benzene ring is adsorpted on catalyst rather than amine group in p‐chloroaniline molecular. A very good linear relationship is further found between the adsorption energies of p‐chloroaniline and the d‐band center of both Pd surfaces and clusters. The lower of d‐band center of Pd models, the stronger adsorption of p‐chloroaniline on catalysts. In addition, the frontier molecular orbital and density of states analysis explain the adsorption energy sequence: cluster Pd13 > stepped Pd(221) surface > flat Pd(111) surface. © 2014 Wiley Periodicals, Inc. |
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Keywords: | density functional theory p‐chloroaniline Pd surfaces Pd clusters d‐band center |
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