DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe3O4(110) Surface

• Published in: Journal of physical chemistry. C Vol. 117; no. 15; pp. 7648 - 7655
• Main Authors: Yu, Xiaohu, Li, Yanni, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 18-04-2013
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Density of states; Adsorption energy; Theoretical study; Spin density; Iron; Crystallographic plane; Adsorption; Hydrogen bonds; Polarized spin; Monolayers; Density functional method; Crystal faces; Surface energy
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp400349c

Spin-polarized density functional theory method (GGA+U) and periodic supercell model have been used to study water adsorption properties on the Fe3O4(110) surface, which has A and B terminations in close surface energy. The adsorption of one and two water molecules is molecular on the A termination, while dissociative on the B termination. For the adsorption of three and four water molecules, mixed dissociative and molecular coadsorption is preferred on the A termination, and fully dissociative adsorption as well as mixed molecular and dissociative coadsorptions are preferred on the B terminations. The stepwise adsorption energies show that the full monolayer water adsorption on both terminations is thermodynamically possible. Further analysis shows that surface iron atoms and hydrogen bonding contribute to the adsorption energies. The adsorption mechanism has been analyzed on the basis of projected density of states (PDOS).