Initial oxidation of ZrB2(0001) from first-principles calculations

被引：17

作者：

Cheng, Chunyu ^{[1
]}

Li, Hejun ^{[1
]}

Fu, Qiangang ^{[1
]}

机构：

[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Shaanxi Key Lab Fiber Reinforced Light Composite, Xian 710072, Shaanxi, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 153卷

基金：

中国国家自然科学基金;

关键词：

Initial oxidation; ZrB2 (0001); Oxygen coverage; First principles; ZRB2; CO;

D O I：

10.1016/j.commatsci.2018.07.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The initial oxidation of ZrB2 was investigated by density-functional theory (DFT) within the generalized gradient approximation to understand the atomistic adsorption mechanism. The oxidation reaction commences on ZrB2 (0 0 01) surface with chemisorption of the on-surface oxygen molecule along the parallel and vertical channels. The results reveal that the plane of the adsorptive molecular oxygen is parallel to the ZrB2 (0 0 01) surface at all the adsorption sites along all channels, and the adsorption state of the two O atoms of the oxygen molecule is the same after geometry optimization. Two stable adsorption structures are obtained when the oxygen coverage is 2/9 monolayer (ML). As oxygen coverage increases to 1/2 ML, the calculated adsorption energies can be classified into three types corresponding to three structures. The main difference of them results from the various state of the Zr atom bonding with the O atom. The Zr atom with stable twofold coordinated configuration and big O-Zr-O angle contribute most to the adsorption energy.

引用

页码：282 / 287

页数：6

共 21 条

[1] Adsorption of H2, 2H2, O2, and CO on ZrB2(0001) [J].