Author:
Oshikiri M.,Boero M.,Ye J.
Abstract
ABSTRACTThe adsorption process of water molecules on the surface of InVO4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO2. We have found that the surface of InVO4 shows a remarked chemical reactivity whenever comes in contact with water and H2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO2 system.
Publisher
Springer Science and Business Media LLC
Reference23 articles.
1. 6. Oshikiri M. , Seitsonen A. P. , Parrinello M. , Boero M. , Ye J. and Zou Z. , MRS Spring meeting 2002, Mat. Res. Soc. Symp. Proc. V5.8 in press.
2. 8. Oshikiri M. , Boero M. , Ye J. , Seitsonen A. P. , the proceedings of the 26 th International Conference on the Physics of Semiconductors (2002) in press.
3. Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
4. A Novel Aqueous Process for Preparation of Crystal Form-Controlled and Highly Crystalline BiVO4 Powder from Layered Vanadates at Room Temperature and Its Photocatalytic and Photophysical Properties
5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献