O2 adsorption and dissociation on an anatase (101) surface with a subsurface Ti interstitial
O2 adsorption and dissociation on an anatase (101) surface with a subsurface Ti interstitial
复制标题
DOI：
10.1039/c5cp06958k
复制
发表时间：
2016-02-14
影响因子：
3.3
通讯作者：
Wang, Zhu
中科院分区：
文献类型：
--
作者：
Liu, Liangliang;Liu, Qin;Wang, Zhu
采用密度泛函理论（DFT）和轻推弹性带（NEB）方法研究了O-2分子在含Ti间隙原子的Al_2O_3（101）表面上的吸附和解离.亚表面Ti间隙原子能促进O2-的吸附和解离。当单个O-2分子吸附到表面上时，解离后，两个O吸附原子强烈地结合到表面上并且不再在表面上具有活性。与单个O-2分子解离的情况不同，当两个O-2分子吸附到表面上靠近亚表面Ti间隙原子处时，产生两个活性解离氧原子。这两个活性氧原子可以氧化吸附在表面上的有毒气体。在这种情况下，表面Ti间隙原子可能是提高TiO 2催化性能的关键因素。
O-2 molecule adsorption and dissociation on an anatase (101) surface with a subsurface Ti interstitial atom are studied using density functional theory (DFT) calculations coupled with the nudged elastic band (NEB) method. The subsurface Ti interstitial atom can facilitate O-2 adsorption and dissociation. When a single O-2 molecule is adsorbed onto the surface, after dissociation, the two O adatoms are strongly bonded to the surface and no longer active on the surface. Different from the case of a single O-2 molecule dissociation, two active dissociated oxygen atoms are generated when two O-2 molecules are adsorbed onto the surface near a subsurface Ti interstitial atom. These two active oxygen atoms can oxidize the toxic gases adsorbed onto the surface. For this situation, the subsurface Ti interstitial atom may be a key factor to improve the catalytic performance of TiO2.