Density functional study of the C atom adsorption on the α-Fe 2O3 (001) surface

Dong Chang-Qing*, Xiaolei Zhang, Yang Yong-Ping

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The adsorption of C atoms on the α-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 α-Fe 2O3 (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 α-Fe2O3; the third layer can not be affected obviously.

Original languageEnglish
Pages (from-to)17-24
Number of pages8
JournalJiegou Huaxue
Issue number1
Publication statusPublished - 15 Jan 2011


  • α-FeO (001)
  • Adsorption
  • C atom
  • Chemical looping combustion
  • Density functional theory

ASJC Scopus subject areas

  • Chemistry(all)


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