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
相关论文
共 50 条
  • [1] FIRST-PRINCIPLES CALCULATIONS OF C2H4 GAS ADSORPTION IN TRANSFORMER OIL BY PD-DOPED GRAPHDIYNE
    Electric Power Research Institute, State Grid Jilin Electric Power Co., Ltd, Changchun
    130012, China
    不详
    132012, China
    不详
    130012, China
    UPB Sci Bull Ser B, 2023, 4 (69-82): : 69 - 82
  • [2] FIRST-PRINCIPLES CALCULATIONS OF C2H4 GAS ADSORPTION IN TRANSFORMER OIL BY PD-DOPED GRAPHDIYNE
    Lin, Haidan
    Zhang, Zilong
    Yang, Daiyong
    Li, Shouxue
    Zhang, Haifeng
    UNIVERSITY POLITEHNICA OF BUCHAREST SCIENTIFIC BULLETIN SERIES B-CHEMISTRY AND MATERIALS SCIENCE, 2023, 85 (04): : 69 - 82
  • [3] First-principle calculations of C2H4 adsorption on Pd-Au (001) slab
    Taguchi, N.
    Tanaka, S.
    Akita, T.
    Kohyama, M.
    Hori, F.
    SURFACE SCIENCE, 2013, 612 : 90 - 96
  • [4] Pd speciation on black phosphorene in a CO and C2H4 atmosphere: a first-principles investigation
    Liu, Xin
    Chen, Laike
    Wu, Yong
    Zhang, Xin
    Chambaud, Gilberte
    Han, Yu
    Meng, Changgong
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (23) : 14284 - 14293
  • [5] First-principles study of the C2H4 adsorption on the small Ag-Cu clusters
    Li, Weiyin
    Shang, Ruiyong
    Feng, Hao
    MATERIALS TODAY COMMUNICATIONS, 2024, 41
  • [6] First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4
    Qian, Guochao
    Peng, Qingjun
    Zou, Dexu
    Wang, Shan
    Yan, Bing
    Zhou, Qu
    FRONTIERS IN MATERIALS, 2020, 7
  • [7] First-principles study of the adsorption of C2H2 and C2H4 on Si(100) -: art. no. 073306
    Cho, JH
    Kleinman, L
    Chan, CT
    Kim, KS
    PHYSICAL REVIEW B, 2001, 63 (07)
  • [8] First-principles calculations of Pd/Au(100) interfaces with adsorbates
    Tanaka, Shingo
    Taguchi, Noboru
    Akita, Tomoki
    Hori, Fuminobu
    Kohyama, Masanori
    THEORY, MODELING AND NUMERICAL SIMULATION OF MULTI-PHYSICS MATERIALS BEHAVIOR, 2008, 139 : 47 - +
  • [9] First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface
    Fu, Qiang
    Yang, Jinlong
    Luo, Yi
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (15):
  • [10] First-principles calculations of Cu adsorption on an H-terminated Si surface
    Foster, A. S.
    Gosalvez, M. A.
    Hynninen, T.
    Nieminen, R. M.
    Sato, K.
    PHYSICAL REVIEW B, 2007, 76 (07)
12345