Controllable dissociation of H2O on a CeO2(111) surface

Fan, J.1; Xu, B.2,3; Zhao, J. Z.1; Xu, H.1

2018-01-21

10.1039/c7cp06117j

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   影响因子和分区

1463-9076

1463-9084

Splitting water on metal oxide surfaces plays a key role in surface catalytic reactions. Continuously tuning the molecular/dissociative states of H2O can be expected to achieve controllable catalysis. In this work, we propose a promising method to split water on a CeO2(111) surface and uncover the dissociation mechanism. According to first-principles calculations, we demonstrate that tensile strain facilitates water dissociation on the CeO2(111) surface due to the enhancement of hybridization between the 4f states of surface Ce and the 2p states of the dissociated H2O. More importantly, strain-induced water dissociation could also apply to other metal oxide surfaces, such as PaO2(111), ThO2(111), and CaO(100). It is proposed that different behaviors of the oxygen 2p band center shift for molecular and dissociative H2O are responsible for tensile strain-induced water dissociation on metal oxide surfaces. The results indicate that Ag(111) or Au(111) can serve as substrates to realize water dissociation on ultra-thin CeO2(111) films. Our studies provide an effective approach for tuning the surface reactions of metal oxide surfaces by modulating lattice parameters.

SCI

英语

第一 ; 通讯

Shenzhen Science and Technology Innovation Committee[JCYJ20160531190054083] ; Shenzhen Science and Technology Innovation Committee[JCYJ20170412154426330]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000423019600026

ROYAL SOC CHEMISTRY

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA
3.Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA

Fan, J.,Xu, B.,Zhao, J. Z.,et al. Controllable dissociation of H2O on a CeO2(111) surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(3):1575-1582.

Fan, J.,Xu, B.,Zhao, J. Z.,&Xu, H..(2018).Controllable dissociation of H2O on a CeO2(111) surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(3),1575-1582.

Fan, J.,et al."Controllable dissociation of H2O on a CeO2(111) surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.3(2018):1575-1582.