DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface
Gao, HW (Gao, Hongwei)
2016
发表期刊CHEMICAL PHYSICS LETTERS
卷号657期号:7页码:11-17
摘要GGA/PW91 exchange-correlation functional within periodic density functional theory (DFT) has been used to investigate the adsorption properties of different metal atoms (Pt, Pd, Ag, Sn and In) on the O-terminated and Al-terminated gamma-Al2O3 (110) surface. The predicted adsorption energies follow the order Sn > In > Ag > Pd > Pt. It is found that O-bridge position is the most favorable site for single Pt, Pd, Ag, Sn and In adsorption on the O-terminated gamma-Al2O3 (110) surface. It is found that the most favorable site on the Al- terminated gamma-Al2O3 (110) surface is O-top position.
关键词Dft Catalyst Pt/gamma-al2o3 Adsorption Properties (110) Surface
DOI10.1016/j.cplett.2016.05.056
收录类别SCI
WOS记录号WOS:000383444700003
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4650
专题省部共建新疆特有药用资源利用重点实验室
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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Gao, HW . DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface[J]. CHEMICAL PHYSICS LETTERS,2016,657(7):11-17.
APA Gao, HW .(2016).DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface.CHEMICAL PHYSICS LETTERS,657(7),11-17.
MLA Gao, HW ."DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface".CHEMICAL PHYSICS LETTERS 657.7(2016):11-17.
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