Density Functional Theory Study of Water Dissociative Chemisorption on the Fe3O4(111) Surface

作者：Zhou Chenggang; Zhang Qingfan; Chen Lei; Han Bo; Ni Gang; Wu Jinping; Garg Diwakar; Cheng Hansong^*

来源：Journal of Physical Chemistry C, 2010, 114(49): 21405-21410.

DOI：10.1021/jp105040v

Water dissociative chemisorption on the Feoct-tetl-terminated Fe3O4(111) surface was studied using periodic density functional theory (DFT) at both low and high water coverage. The active sites and adsorption patterns were identified, and the dissociation pathways and energetics were calculated. It was found that water can undergo dissociative chemisorption to form a surface hydroxyl group and a H atom with a favorable thermochemical energy and a moderate activation barrier at low coverage. This reaction can be readily catalyzed by water molecules around the active sites. We found that direct breakup of the hydroxyl group into H and O adatoms on the surface is energetically difficult and higher water coverage has an only modest effect on catalyzing the reaction. Our results are consistent with the kinetic and isotope exchange experiments.

• 出版日期2010-12-16
• 单位中国地质大学（北京）