Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters

被引：0

作者：

李钠 ^{[1
]}

官文佳 ^{[1
]}

王艳丽 ^{[1
]}

马琳 ^{[1
]}

孙仁安 ^{[1
]}

孙公权 ^{[2
]}

机构：

[1] School of Chemistry and Chemical Engineering,Liaoning Normal University

[2] Direct Alcohol Fuel Cell Laboratory,Dalian Institute of Chemical Physics,The Chinese Academy of

来源：

结构化学 | 2007年 / 01期

关键词：

D O I：

暂无

中图分类号：

O647.31 [吸附理论];

学科分类号：

摘要：

The electronic and physical properties of PtmPdn (m+n≤5) metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method. The total energies, atomization energies, vibration frequencies, and charge distributions were reported. The Pt–Pt bridge site modified by Pd atoms was found to be the most active site for the dissociation of dioxygen, which was mainly due to the change of electronic structures of the Pt atoms in bimetallic Pt–Pd clusters.

引用

页码：63 / 78

页数：16

共 50 条

[41] Study of Hydrogen Adsorption on Pt and Pt-Based Bimetallic Surfaces by Density Functional Theory
Gao Zi-Feng
Chen Hao
Qi Sui-Tao
Yi Chun-Hai
Yang Bo-Lun
ACTA PHYSICO-CHIMICA SINICA, 2013, 29 (09) : 1900 - 1906
[42] Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface
Liu Hui
Yin Geping
Li Yanwei
Chen Gang
Lu Leilei
Wang Zhenbo
CHINESE JOURNAL OF CATALYSIS, 2008, 29 (12) : 1226 - 1230
[43] Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study
Liu, Jianhong
Lv, Cunqin
Jin, Chun
Guo, Yong
Wang, Guichang
RSC ADVANCES, 2015, 5 (26) : 20208 - 20217
[44] A density functional theory study of CO adsorption on Pt-Au nanoparticles
Ge, Q
Song, C
Wang, L
COMPUTATIONAL MATERIALS SCIENCE, 2006, 35 (03) : 247 - 253
[45] Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation
Piotrowski, Mauricio J.
Piquini, Paulo
Zeng, Zhenhua
Da Silva, Juarez L. F.
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (38): : 20540 - 20549
[46] Investigation of the adsorption of amino acids on Pd(111): A density functional theory study
James, Joanna N.
Han, Jeong Woo
Sholl, David S.
APPLIED SURFACE SCIENCE, 2014, 301 : 199 - 207
[47] Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/γ-Al2O3 clusters
Carneiro, Jose Walkimar de M.
Cruz, Mauricio T. de M.
JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (38): : 8929 - 8937
[48] The rational synthesis of Pt-Pd bimetallic catalysts by electrostatic adsorption
Cho, Hye-Ran
Regalbuto, John R.
CATALYSIS TODAY, 2015, 246 : 143 - 153
[49] Density functional theory calculations of small ZnmSn clusters
Katircioglu, S
Erkoç, A
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 546 : 99 - 106
[50] Comparison of hydrogen atom adsorption on Pt clusters with that on Pt surfaces: A study from density-functional calculations
Okamoto, Yasuharu
CHEMICAL PHYSICS LETTERS, 2006, 429 (1-3) : 209 - 213

← 1 2 3 4 5 →