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气体分子吸附在LaB₆100) 表面的第一原则研究

Rui Wang¹, Z J Ding^1,2

¹Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China. zjding@ustc.edu.cn.

Physical chemistry chemical physics : PCCP

|August 1, 2024

概括

第一原理计算显示,气体分子在LaB₆100) 表面上的吸附形成了稳定的结构,由电子转移驱动,增加了工作功能并导致中毒. 一些负面电荷提供有限的电阻.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
计算化学的计算化学

背景情况:

兰六化物 (LaB₆) 是电子发射应用中的一个关键材料.
了解LaB₆100) 上的气体吸附对于预测其性能和寿命至关重要.
被吸附的分子对表面的中毒会降低材料的性能.

研究的目的:

为了研究常见气体分子 (CO2,H2,O,O2,N) 在LaB100表面的吸附行为.
为了阐明LaB₆100) 表面中毒背后的机制.
分析吸附过程中化学结合的性质.

主要方法:

第一个原则计算 (密度函数理论).
吸附能量的计算.
贝德电荷分析.
电子状态密度 (DOS) 和电子定位函数 (ELF) 分析.

主要成果:

对CO,H,O,O和N的热力学稳定的分子和离散吸附结构被确定.
分离性吸附涉及比分子吸附更大的电子转移.
吸附导致电子从LaB₆(100) 转移到吸附物,增加工作功能并引起中毒.
兰 (La) 与吸附物形成非共价键,而 (B) 与吸附物形成共价键,其中B 2p轨道是关键的.

结论:

对LaB₆100) 观察到的中毒效应归因于电子转移和工作功能的增加.
由于表面上局部的负电荷,可以发生部分抗毒性.
结合特征显示了La和B在吸附物相互作用中的不同作用.

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