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

[51] The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies [J].

Stroppa, A. ;

Kresse, G. .

NEW JOURNAL OF PHYSICS, 2008, 10

[52]

TAYLOR CD, 2006, PHYS REV B, V73

[53] Etching or Stabilization of GaAs(001) under Alkali and Halogen Adsorption [J].

Tereshchenko, O. E. ;

Paget, D. ;

Toropetsky, K. V. ;

Alperovich, V. L. ;

Eremeev, S. V. ;

Bakulin, A. V. ;

Kulkova, S. E. ;

Doyle, B. P. ;

Nannarone, S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (15) :8535-8540

[54] Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction [J].

Tereshchuk, Polina ;

Da Silva, Juarez L. F. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (46) :24695-24705

[55]

TRASATTI S, 1971, J ELECTROANAL CHEM, V33, P351, DOI 10.1016/S0022-0728(71)80123-7

[56] AB-INITIO PSEUDOPOTENTIAL CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE OF THE TA(100) AND TA(110) SURFACES [J].

WU, CJ ;

YANG, LH ;

KLEPEIS, JE ;

MAILHIOT, C .

PHYSICAL REVIEW B, 1995, 52 (16) :11784-11792

[57] Halogen adsorption on transition-metal surfaces: A case study of Cl on Ta(110) [J].

Wu, CJ ;

Klepeis, JE .

PHYSICAL REVIEW B, 1997, 55 (16) :10848-10853

[58] Effects of surface alloying and orientation on work function of MoTa metal gate [J].

Xu, Guigui ;

Wu, Qingyun ;

Chen, Zhigao ;

Huang, Zhigao ;

Feng, Yuan Ping .

JOURNAL OF APPLIED PHYSICS, 2009, 106 (04)

← 1 2 3 4 5 6 →