Title : ( Carbon monoxide adsorption on cubic cobalt surface:A DFT study )
Authors: Ali Nakhaei Pour , fatemeh borji ,
دانلود فایل برای اعضای دانشگاهAccess to full-text not allowed by authors
Abstract
In this research, we tried to report a theoretical study of the carbon monoxide interaction with the metallic cobalt face centered cubic (FCC) (100), (110) and (111) surfaces. In order to obtain the microscopic detail information about the adsorption of carbon monoxide molecules, we have performed DFT calculations by applying generalized gradient approximation (GGA). For these proposes, the structure of FCC crystalline was optimized. Then, the adsorption energies of adsorbed carbon monoxide for on-top position at three surface coverages (0.25, 0.5 and 1 ML) were calculated on these surfaces.
Keywords
, DFT calculation, Cobalt Surfaces, Carbon monoxide adsorption; FCC surfaces.
@inproceedings{paperid:1050216,
author = {Nakhaei Pour, Ali and Borji, Fatemeh},
title = {Carbon monoxide adsorption on cubic cobalt surface:A DFT study},
booktitle = {هجدهمین کنگره شیمی ایران},
year = {2015},
location = {سمنان, IRAN},
keywords = {DFT calculation; Cobalt Surfaces; Carbon monoxide adsorption; FCC surfaces.},
}
%0 Conference Proceedings
%T Carbon monoxide adsorption on cubic cobalt surface:A DFT study
%A Nakhaei Pour, Ali
%A Borji, Fatemeh
%J هجدهمین کنگره شیمی ایران
%D 2015
