DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON α-Cr2O3 (0001) SURFACE

被引：1
|
作者：
Maldonado, Frank [1 ]
Stashans, Arvids [1 ]
机构：
[1] Univ Tecn Particular Loja, Grp Fis Quim Mat, Apartado 11-01-608, Loja, Ecuador
来源：
SURFACE REVIEW AND LETTERS | 2016年 / 23卷 / 05期
关键词：
alpha-Cr2O3 (0001) surface; adsorption; DFT plus U; CHEMICAL-VAPOR-DEPOSITION; TOTAL-ENERGY CALCULATIONS; OXIDE THIN-FILMS; AB-INITIO; COMBINATION; EFFICACY; CR2O3(0001); CLINDAMYCIN; METHOXY; ATOMS;
D O I：
10.1142/S0218625X16500372
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：
Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide (alpha-Cr2O3) (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to -0.16 and -0.48 eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.
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页数：11
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