Initial oxidation of ZrB2(0 0 0 1) from first-principles calculations

Chunyu Cheng, Hejun Li, Qiangang Fu

科研成果: 期刊稿件文章同行评审

17 引用 (Scopus)

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 0 1) 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 0 1) 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.

源语言英语
页(从-至)282-287
页数6
期刊Computational Materials Science
153
DOI
出版状态已出版 - 10月 2018

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