First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au

被引：0
|
作者：
Taguchi, Noboru [1 ]
Tanaka, Shingo [2 ]
Akita, Tomoki [2 ]
Kohyama, Masanori [2 ]
Hori, Fuminobu [1 ]
机构：
[1] Osaka Pref Univ, Dept Mat Sci, Naka Ku, 1-1Gakuen Cho, Osaka 5998531, Japan
[2] Natl Inst Adv Ind Sci & Technol, Res inst Ubiquitous Energy Devices, Osaka 5638577, Japan
来源：
PRICM 7, PTS 1-3 | 2010年 / 654-656卷
关键词：
First-principles calculation; adsorption; Au; Pd; PROJECTOR AUGMENTED-WAVE; SONOCHEMICAL METHOD; NANOPARTICLES; HYDROGENATION;
D O I：
10.4028/www.scientific.net/MSF.654-656.1666
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
We performed first-principles calculations of stable atomic structure and partial density of states (PDOS) analysis of Ethylene (C2H4) adsorption on Pd(100) surface stacked on fcc-Au using the projector augmented-wave (PAW) method. In case of Pd overlayers on the Au(100) substrate, from the analysis of PDOS around surface, highest occupied states become sharpen compared with the case of C2H4 adsorption on Pd monometallic slab surface in both di-sigma and pi adsorption model.
引用
收藏
页码：1666 / +
页数：2
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