Deprotonation and cation adsorption on the NiOOH/water interface: A grand-canonical first-principles investigation

被引：10

作者：

Eslamibidgoli, Mohammad J. ^{[1
]}

Huang, Jun ^{[1
,2
]}

Kowalski, Piotr M. ^{[1
]}

Eikerling, Michael H. ^{[1
,3
]}

Gross, Axel ^{[2
,4
]}

机构：

[1] Forschungszentrum Julich, Inst Energy & Climate Res Theory & Computat Energ, D-52425 Julich, Germany

[2] Ulm Univ, Inst Theoret Chem, Albert Einstein Allee 11, D-89069 Ulm, Germany

[3] Rhein Westfal TH Aachen, Fac Georesources & Mat Engn, Chair Theory & Computat Energy Mat, D-52062 Aachen, Germany

[4] Helmholtz Inst Ulm HIU, Electrochem Energy Storage, D-89069 Ulm, Germany

来源：

ELECTROCHIMICA ACTA | 2021年 / 398卷

关键词：

Nickel (oxy)hydroxides; Deprotonation; Pourbaix diagram; Double layer effects; Density functional theory; Computational hydrogen electrode; PT(111) ELECTRODE SURFACE; TOTAL-ENERGY CALCULATIONS; ALKALI-METAL ADSORPTION; WORK FUNCTION; NICKEL HYDROXIDES; OXYGEN REDUCTION; WATER; HYDROGEN; COADSORPTION; STABILITY;

D O I：

10.1016/j.electacta.2021.139253

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

y Nickel-based oxides are highly active, cost-effective materials for the oxygen evolution reaction in alkaline conditions. Recent experimental studies have revealed the importance of surface deprotonation and alkali metal cation adsorption on the activity of Ni oxide surfaces, in contact with aqueous alkaline electrolyte. As a first step to elucidate the role of the alkali adsorption for the activity, we performed first-principles electronic structure calculations to address the stable surface structures of beta-NiOOH(0001) as a function of the operating conditions in an electrochemical environment. We present a grand-canonical approach to compute the surface Pourbaix diagram of the beta-NiOOH/water interface for the processes of deprotonation and alkali metal cation adsorption. The results of this study emphasize the importance of double-layer effects, including the adsorbate-induced change of surface dipole moments and the rearrangement of water molecules due to their strong interaction with the adsorbed species, for the most stable interface structure. (C) 2021 Elsevier Ltd. All rights reserved.

引用

页数：10

共 71 条

[11] Structural studies of alkali metal adsorption and coadsorption on metal surfaces [J].