O2 Adsorption and Dissociation on A Hydrogenated Anatase (101) Surface
O2 Adsorption and Dissociation on A Hydrogenated Anatase (101) Surface
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DOI：
10.1021/jp408221x
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发表时间：
2014-02
影响因子：
3.7
通讯作者：
Liangliang Liu;Qin Liu;Yongping Zheng;Zhuo Wang;C. Pan;W. Xiao
中科院分区：
文献类型：
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作者：
Liangliang Liu;Qin Liu;Yongping Zheng;Zhuo Wang;C. Pan;W. Xiao
采用第一性原理计算和弹性带推进（NEB）方法研究了O2在氢化的Al_2O_3（101）表面的吸附和解离. H原子在表面或亚表面位置上可以增加O2吸附能的绝对值。O2在亚表面吸附两个H原子或表面吸附一个H原子和一个亚表面吸附一个H原子的表面上的解离能垒比在（101）表面吸附H原子的表面上的解离能垒低得多。在解离之后，OH、H2O和O吸附原子可在表面上形成。由于表面H原子很容易扩散到亚表面，因此表面H原子掺杂对降低O2解离势垒非常有用。具有氢化（101）表面的纳米颗粒是氧化吸附的有毒气体分子的有效催化剂。
O2 adsorption and dissociation on a hydrogenated anatase (101) surface are studied with first-principle calculations coupled with the nudged elastic band (NEB) method. H atoms on the anatase (101) surface or at subsurface sites can increase the absolute values of the O2 adsorption energy. The O2 dissociation barriers on an anatase surface with two H atoms at the subsurface sites or with a H surface adatom and a subsurface atom are much lower than that of the dissociation on a surface with H adatoms on the (101) surface. After the dissociation, OH, H2O, and O adatoms may form on the surface. Because it is not difficult for H adatoms on the surface to diffuse to the subsurface sites, surface H doping atoms are very useful to reduce the O2 dissociation barrier. The anatase particles with hydrogenated (101) surface are efficient catalysts to oxidize the adsorbed toxic gas molecule.