Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional

被引：8

作者：

Nilsson, Johan O. ^{[1
]}

Leetmaa, Mikael ^{[1
]}

Wang, Baochang ^{[2
,3
]}

Zguns, Pjotrs A. ^{[1
,4
]}

Pasti, Igor ^{[5
]}

Sandell, Anders ^{[4
]}

Skorodumova, Natalia V. ^{[1
,4
]}

机构：

[1] KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden

[2] Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden

[3] Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden

[4] Uppsala Univ, Dept Phys, Astron, Box 516, S-75120 Uppsala, Sweden

[5] Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2018年 / 255卷 / 03期

基金：

瑞典研究理事会;

关键词：

density functional theory; kinetic Monte Carlo simulations; rutile; surfaces; TiO2; water; TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; MOLECULAR-DYNAMICS; HYDROGEN-BONDS; SCIENCE;

D O I：

10.1002/pssb.201700344

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The accuracy of the theoretical description of materials properties in the framework of density functional theory (DFT) inherently depends on the exchange-correlation (XC) functional used in the calculations. Here we investigate the influence of the choice of a XC functional (PBE, RPBE, PW91, and PBE0) on the kinetics of the adsorption, diffusion and dissociation of water on the rutile TiO2(110) surface using a combined Kinetic Monte Carlo (KMC) - DFT approach, where the KMC simulations are based on the barriers for the aforementioned processes calculated with DFT. We also test how the adsorption energy of intact and dissociated water molecules changes when dispersion interactions are included into the calculations. We consider the beginning of the water layer formation varying coverage up to 0.2 monolayer (ML) at temperatures up to 180K. We demonstrate that the dynamics of the simulated water-titania system is extremely sensitive to the choice of the XC functional.

引用

页数：9

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