EconPapers    
Economics at your fingertips  
 

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

Frank Maldonado () and Arvids Stashans
Additional contact information
Frank Maldonado: Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador
Arvids Stashans: Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

Surface Review and Letters (SRL), 2016, vol. 23, issue 05, 1-11

Abstract: 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 (α-Cr2O3) (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to −0.16 and −0.48eV, 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.

Keywords: α-Cr2O3 (0001) surface; adsorption; DFT+U (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X16500372
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:23:y:2016:i:05:n:s0218625x16500372

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X16500372

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().

 
Page updated 2025-03-20
Handle: RePEc:wsi:srlxxx:v:23:y:2016:i:05:n:s0218625x16500372