First-Principle Study of H2 Adsorption on LaFeO3(110) Surface. (21st July 2014)

• Record Type: Journal Article
• Authors: Chen, Yu-Hong; Zhang, Bing-Wen; Yang, Liang; Zhang, Mei-Ling; Zhang, Cai-Rong; Kang, Long; Luo, Yong-Chun
• Other Names: Jiang Jinlong Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2014(2014)
• Publication Date: 2014-07-21
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2014/758985
• Languages: English
• ISSNs: 1687-4110

Abstract

Abstract : The adsorption of H2 molecule on LaFeO3 (110) surface was studied by first-principle calculations. Based on the adsorption sites, adsorption energies, and electronic structures, it can be found that one H atom can be adsorbed on O atom and form –OH with the O atom, which is the most stable structure. One H atom can be adsorbed on one Fe atom, which makes Fe 3+ turn to Fe 2+ . Two H atoms can form H2 O molecule with O atom, which makes it possible to form oxygen vacancy on the surface.