Density functional theory investigation of the adsorption behaviors of SO2 and NO2 on a Pt(111) surface

被引：20

作者：

Xia, Meirong ^{[1
]}

Yue, Rengli ^{[1
]}

Chen, Peixian ^{[1
]}

Wang, Meiqiu ^{[1
]}

Jiao, Tifeng ^{[1
,2
]}

Zhang, Lin ^{[1
]}

Zhao, Yufeng ^{[1
]}

Gao, Faming ^{[1
]}

Wei, Zidong ^{[3
]}

Li, Li ^{[3
]}

机构：

[1] Yanshan Univ, Sch Environm & Chem Engn, Hebei Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[3] Chongqing Univ, Sch Chem & Chem Engn, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China

来源：

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2019年 / 568卷

基金：

中国国家自然科学基金;

关键词：

DFT; SO2-poisoning; NO2-poisoning; Oxygen reduction reactions; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CATALYTIC PERFORMANCE; FACILE PREPARATION; MIXED-METAL; ELECTROCATALYSTS; WATER; CO; CHEMISORPTION;

D O I：

10.1016/j.colsurfa.2019.02.031

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigated a detrimental effect of NO2 and SO2 on the Pt(111) for proton exchange membrane fuel cells using the density functional theory. In this study, the effects of the applied electric field and the introduction of co-adsorption intermediate species (O, OH) were investigated using density functional theory (DFT) calculations. The results showed that the applied electric field can weaken the SO2 and NO2 adsorption on the Pt surface. The bond length of Pt-N was found to be longer than that of Pt-S, and the bond length of N-O was shorter than that of free NO2. Furthermore, the introduction of co-adsorption species (OH or O) on NO2-adsorbed Pt(111) resulted in repulsive interactions. On the contrary, slightly attractive interactions were observed when these species were introduced to the SO2-Pt system.

引用

页码：266 / 270

页数：5

共 50 条

[1] Density functional theory investigation of the structure of SO2 and SO3 on Cu(111) and Ni(111)
Harrison, M. J.
Woodruff, D. P.
Robinson, J.
[J]. SURFACE SCIENCE, 2006, 600 (09) : 1827 - 1836
[2] A density functional theory study of SO2 adsorption on the Ni(100) surface
Li, Y
Hu, JM
Ding, KN
Chen, WK
Li, JQ
[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (10) : 1195 - 1200
[3] SO2 Adsorption on Pt(111) and Oxygen Precovered Pt(111): A Combined Infrared Reflection Absorption Spectroscopy and Density Functional Study
Happel, Markus
Luckas, Nicola
Vines, Francesc
Sobota, Marek
Laurin, Mathias
Goerling, Andreas
Libuda, Joerg
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (02): : 479 - 491
[4] SO2 ADSORPTION AND DESORPTION-KINETICS ON PT(111)
KOHLER, U
WASSMUTH, HW
[J]. SURFACE SCIENCE, 1983, 126 (1-3) : 448 - 454
[5] High-resolution XPS and NEXAFS study of SO2 adsorption on Pt(111): Two surface SO2 species
Polcik, M
Wilde, L
Haase, J
Brena, B
Comelli, G
Paolucci, G
[J]. SURFACE SCIENCE, 1997, 381 (01) : L568 - L572
[6] Density functional theory study of chlorine adsorption on the Pt(111) surface
Hao, Jun-Hua
Jiang, Run
Yin, Yu-Hua
Wang, Yu-Fang
Jin, Qing-Hua
[J]. SURFACE SCIENCE, 2013, 617 : 233 - 236
[7] N2O and NO2 formation on Pt(111):: A density functional theory study
Burch, R
Daniells, ST
Hu, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (06): : 2902 - 2908
[8] SO2 adsorption and conversion on pristine and defected calcite {104} surface: A density functional theory study
Zhang, Hongping
Zhang, Run
Ni, Yuxiang
Chen, Meng
Sun, Chenghua
Dong, Faqin
[J]. APPLIED SURFACE SCIENCE, 2022, 596
[9] SO2 ADSORPTION ON PT(111) - HREELS, XPS AND UPS STUDY
SUN, YM
SLOAN, D
ALBERAS, DJ
KOVAR, M
SUN, ZJ
WHITE, JM
[J]. SURFACE SCIENCE, 1994, 319 (1-2) : 34 - 44
[10] The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
Ebrahimzade, Alireza Rastkar
[J]. CANADIAN JOURNAL OF CHEMISTRY, 2016, 94 (01) : 78 - 87

← 1 2 3 4 5 →