Density Functional Study of the C Atom Adsorption on the α-Fe2O3 (001) Surface

被引：0
作者：
Dong Chang-Qing [1 ]
Zhang Xiao-Lei [1 ]
Yang Yong-Ping [1 ]
机构：
[1] N China Elect Power Univ, Natl Engn Lab Biomass Power Generat Equipment, Beijing 102206, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2011年 / 30卷 / 01期
基金：
国家高技术研究发展计划(863计划);
关键词：
alpha-Fe2O3 (001); C atom; density functional theory; adsorption; chemical looping combustion; CHEMICAL-LOOPING COMBUSTION; OXYGEN CARRIERS; IRON-OXIDE; SEPARATION;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The adsorption of C atoms on the alpha-Fe2O3 (001) surface was studied based on density function theory (DFT), in which the exchange-correlation potential was chosen as the PBE (Perdew, Burke and Ernzerhof) generalized gradient approximation (GGA) with a plane wave basis set. Upon the optimization on different adsorption sites with coverage of 1/20 and 1/5 ML, it was found that the adsorption of C atoms on the alpha-Fe2O3 (001) surface was chemical adsorption. The coverage can affect the adsorption behavior greatly. Under low coverage, the most stable adsorption geometry lied on the bridged site with the adsorption energy of about 3.22 eV; however, under high coverage, it located at the top site with the energy change of 8.79 eV. Strong chemical reaction has occurred between the C and O atoms at this site. The density of states and population analysis showed that the s, p orbitals of C and p orbital of O give the most contribution to the adsorption bonding. During the adsorption process, O atom shares the electrons with C, and C can only affect the outermost and subsurface layers of alpha-Fe2O3; the third layer can not be affected obviously.
引用
收藏
页码：17 / 24
页数：8
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