First-principles Study of Adsorption and Dissociation of Methanol on the Pt(100) Surface

被引：1

作者：

Wang, Zhuo ^{[1
]}

Kan, Er-jun ^{[2
]}

Yang, Jin-long ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

[2] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210037, Jiangsu, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2012年 / 25卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Methanol; Pt(100) surface; Adsorption; Dissociation; INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; SUM-FREQUENCY GENERATION; AUGMENTED-WAVE METHOD; FUEL-CELL; DECOMPOSITION; CATALYSTS; PT(111); ALLOY; IR;

D O I：

10.1088/1674-0068/25/02/199-203

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Using first-principles calculations, we studied the interaction of methanol with the Pt(100) surface based on generalized gradient approximation. We found that top sites of Pt(100) surface are the favored adsorptive positions in energy, and methanol molecule interacts with the Pt surface through oxygen atoms. Moreover, we also explored the possible dissociation pathways of methanol on the Pt surface, and suggested that the products of dissociation can be controlled by the external manipulation.

引用

页码：199 / 203

页数：5

共 50 条

[1] Adsorption and dissociation of NO on Ir(100): A first-principles study
He, Chao-zheng
Wang, Hui
Zhu, Peng
Liu, Jing-yao
JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (20):
[2] Adsorption of methanol and atomic oxygen on the Pt(100) surface: a first-principles periodic density functional theory study
Moussounda, P. S.
Haroun, M. F.
Legare, P.
PHYSICA SCRIPTA, 2010, 81 (04)
[3] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
Wang, Shuangxi
Zhang, Ping
EUROPEAN PHYSICAL JOURNAL B, 2022, 95 (05):
[4] First-principles study of the adsorption and dissociation of NO on the Be(0001) surface
Shuangxi Wang
Ping Zhang
The European Physical Journal B, 2022, 95
[5] Adsorption and dissociation of methanol on Au(111) surface: A first-principles periodic density functional study
Chen, Wen-Kai
Liu, Shu-Hong
Cao, Mei-Juan
Yan, Qian-Gu
Lu, Chun-Hai
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 770 (1-3): : 87 - 91
[6] Adsorption and dissociation of hydrogen on MgO surface: A first-principles study
Wu, Guangxin
Zhang, Jieyu
Wu, Yongquan
Li, Qian
Chou, Kuochih
Bao, Xinhua
Journal of Alloys and Compounds, 2009, 480 (02): : 788 - 793
[7] First-principles study of molecular NO dissociation on Ir(100) surface
I. A. Erikat
B. A. Hamad
J. M. Khalifeh
The European Physical Journal B, 2014, 87
[8] First-principles study of molecular NO dissociation on Ir(100) surface
Erikat, I. A.
Hamad, B. A.
Khalifeh, J. M.
EUROPEAN PHYSICAL JOURNAL B, 2014, 87 (02):
[9] Adsorption and dissociation of hydrogen on MgO surface: A first-principles study
Wu, Guangxin
Zhang, Jieyu
Wu, Yongquan
Li, Qian
Chou, Kuochih
Bao, Xinhua
JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 480 (02) : 788 - 793
[10] Adsorption and dissociation of H2S on Mo(100) surface by first-principles study
Luo, Haijun
Cai, Jianqiu
Tao, Xiangming
Tan, Mingqiu
APPLIED SURFACE SCIENCE, 2014, 292 : 328 - 335

← 1 2 3 4 5 →