Revealing boron adsorption on the α-Ti(0001) surface by first-principles calculations

被引：7
|
作者：
Wu, Yuyu [1 ]
Wang, Xinyu [1 ]
Duan, Yonghua [1 ]
Peng, Mingjun [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China
来源：
PHILOSOPHICAL MAGAZINE | 2022年 / 102卷 / 18期
基金：
中国国家自然科学基金;
关键词：
First-principles calculations; boron adsorption; alpha-Ti(0001) surface; work function; phase diagram; OXYGEN-ADSORPTION; HYDROGEN ADSORPTION; 1ST PRINCIPLES; TI; TITANIUM; DIFFUSION; MG; DESORPTION; TIO2(001); CORROSION;
D O I：
10.1080/14786435.2022.2086316
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, the first-principles calculations were performed to discuss adsorption energies, electronic structures, and phase diagrams of boron atoms adsorbed on a alpha-Ti(0001) surface at different adsorption sites. The adsorption energy, charge transfer, and density of states of the most stable adsorption site were compared and analyzed. As the coverage increases, the adsorption energy and work function increase. After B adsorption, the internal bond length changes significantly, indicating that B adsorption on the alpha-Ti(0001) surface belongs to chemical adsorption. The density of states and electron density difference confirm that the interaction between B and Ti strengthens with the increase of coverage. These results provide a theoretical basis for the in-depth understanding of the reaction mechanism of B on the alpha-Ti(0001) surface.
引用
收藏
页码：1873 / 1890
页数：18
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