Trends and Regularities for Halogen Adsorption on Various Metal Surfaces

被引：24

作者：

Zhu, Quanxi ^{[1
]}

Wang, Shao-qing ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China

来源：

JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2016年 / 163卷 / 09期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; AB-INITIO; WORK FUNCTION; ELECTROCHEMICAL-BEHAVIOR; CHLORIDE; PLATINUM; PT(111); CHARGE; WATER; PD;

D O I：

10.1149/2.0821609jes

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Work function changes induced by adsorbates play an important role in electrochemistry, where specially adsorbed ions directly influence the electrode potential through this parameter. Systematic density functional theory calculations were performed for fluorine, chlorine, bromine, and iodine adsorption on 29 close-packed metal surfaces. Through a large number of calculations, it was shown that similar geometry adsorption sites have very good linear relationships in terms of adsorption energies, the vertical distances between halogen atoms and the metal surfaces, the Bader net charges of the adsorbates, and the induced work function changes. Additionally, there is a linear relationship between bromine and chlorine for these surface properties. The fact that nearly half of the cases we investigated exhibit the work function decrease behavior indicates its generality in halogens adsorption situations. (C) 2016 The Electrochemical Society. All rights reserved.

引用

页码：H796 / H808

页数：13

共 58 条

[1] SURFACE MAGNETISM IN IRON, COBALT, AND NICKEL [J].

ALDEN, M ;

MIRBT, S ;

SKRIVER, HL ;

ROSENGAARD, NM ;

JOHANSSON, B .

PHYSICAL REVIEW B, 1992, 46 (10) :6303-6312

[2] Advancements in the local reaction center electron transfer theory and the transition state structure in the first step of oxygen reduction over platinum [J].

Anderson, AB ;

Cai, Y ;

Sidik, RA ;

Kang, DB .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2005, 580 (01) :17-22

[3] The influence of halides on the initial selective dissolution of Cu3Au (111) [J].

Ankah, Genesis N. ;

Pareek, Aparna ;

Cherevko, Serhiy ;

Topalov, Angel A. ;

Rohwerder, Michael ;

Renner, Frank U. .

ELECTROCHIMICA ACTA, 2012, 85 :384-392

[4]

[Anonymous], 2009, J AM CHEM SOC, DOI DOI 10.1021/JA906434C

[5] The effect of specific chloride adsorption on the electrochemical behavior of ultrathin Pd films deposited on Pt(111) in acid solution [J].

Arenz, M ;

Stamenkovic, V ;

Schmidt, TJ ;

Wandelt, K ;

Ross, PN ;

Markovic, NM .

SURFACE SCIENCE, 2003, 523 (1-2) :199-209

[6] Work function changes induced by charged adsorbates:: Origin of the polarity asymmetry [J].

Bagus, Paul S. ;

Kaefer, Daniel ;

Witte, Gregor ;

Woell, Christof .

PHYSICAL REVIEW LETTERS, 2008, 100 (12)

[7] First-principles study of the work function of nitrogen doped molybdenum (110) surface [J].

Black-Schaffer, Annica M. ;

Cho, Kyeongjae .

JOURNAL OF APPLIED PHYSICS, 2006, 100 (12)

[8] Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(111) surface [J].

Bouzoubaa, A. ;

Costa, D. ;

Diawara, B. ;

Audiffren, N. ;

Marcus, P. .

CORROSION SCIENCE, 2010, 52 (08) :2643-2652

[9] Ab initio modelling of localized corrosion: Study of the role of surface steps in the interaction of chlorides with passivated nickel surfaces [J].

Bouzoubaa, Asmae ;

Diawara, Boubakar ;

Maurice, Vincent ;

Minot, Christian ;

Marcus, Philippe .

CORROSION SCIENCE, 2009, 51 (09) :2174-2182

[10] Ab initio study of the interaction of chlorides with defect-free hydroxylated NiO surfaces [J].

Bouzoubaa, Asmae ;

Diawara, Boubakar ;

Maurice, Vincent ;

Minot, Christian ;

Marcus, Philippe .

CORROSION SCIENCE, 2009, 51 (04) :941-948

← 1 2 3 4 5 6 →