DOPAMINE ADSORPTION CONFIGURATIONS ON ANATASE (101) SURFACE

被引：1
作者：
Stashans, Arvids [1 ]
Marcillo, Freddy [1 ,2 ]
Castillo, Darwin [1 ]
机构：
[1] Univ Tecn Particular Loja, Grp Fis Quim Mat, Apartado 1101608, Loja, Ecuador
[2] Univ Tecn Particular Loja, Escuela Ingn Quim, Apartado 1101608, Loja, Ecuador
来源：
SURFACE REVIEW AND LETTERS | 2015年 / 22卷 / 04期
关键词：
DFT plus U; TiO2; anatase; dopamine; adsorption; GENERALIZED GRADIENT APPROXIMATION; TIO2; LIGHT; NANOPARTICLES; ELECTRICITY; EFFICIENCY; CONVERSION; STABILITY; TITANIUM; OXIDE;
D O I：
10.1142/S0218625X15500523
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：
Present work is based on the density functional theory (DFT) and generalized gradient approximation studies. Different adsorption geometries of dopamine, C8H11O2N, on the anatase (101) surface have been considered and carefully investigated. Bidentate chelating configuration with two molecular oxygens binding to the same surface titanium has been found to be the equilibrium case. The Ti-O distances for this configuration are obtained to be equal to 2.23 and 2.37 angstrom A, respectively.
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页数：6
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