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Cover Image, Volume 114, Issue 14
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24709
Subject(s) - cover (algebra) , adsorption , center (category theory) , transition metal , catalysis , chemistry , physics , computational chemistry , crystallography , organic chemistry , mechanical engineering , engineering
The adsorption mode of aromatic molecules on transition metal surfaces plays a key role in their catalytic transformation. Xiaobo He, Jinghui Lyu, Hu Zhou, Guilin Zhuang, Xing Zhong, Jian‐Guo Wang, and Xiaonian Li use density functional theory calculations on page 895 (DOI: 10.1002/qua.24681 ) to systematically investigate the adsorption of p ‐chloroaniline on a series of Pd surfaces and clusters. A very good linear relationship is identified between the adsorption energies of p ‐chloroaniline and the d ‐band center of both Pd surfaces and clusters. The lower the d ‐band center of Pd models, the stronger the adsorption of p ‐chloroaniline on catalysts.