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HF,HCl 和 H O 在 YF 表面上的化学结合:通过第一原理进行量化

Jennifer Anders¹, Henrik Wiedenhaupt¹, Florian Kreuter²

¹Institut für Chemie und Biochemie, Freie Universität Berlin, Berlin, Germany.

Journal of computational chemistry

|August 1, 2023

概括

韦米里特表面对的亲和力比对的亲和力更强. 密度函数理论显示,由于更强的键和,HF吸附比HCl更受青.

科学领域:

材料科学材料科学材料科学
表面化学表面化学
计算化学计算化学

背景情况:

韦米里特 (β-YAlO3) 是一种具有潜在应用的稀土氧化.
了解表面相互作用对于材料设计和应用至关重要.
素和水与瓦米里特表面的相互作用没有得到很好的描述.

研究的目的:

为了研究化 (HF),化 (HCl) 和水 (H2O) 在不同瓦米里特表面的吸附行为.
用计算方法量化结合特性和表面亲和度.
为了比较waimirite对化物和化物物种的相对亲和力.

主要方法:

使用密度函数理论 (DFT) 的计算.
使用能量分解分析 (EDA) 来量化债券贡献.
在各种晶体面上进行了模拟: (010), (100), (011),和 (101).

主要成果:

水吸附由静电学 (~65%) 主导,导致弱相互作用和低表面灵敏度.
HF和HCl吸附是由键驱动的,静电和轨道贡献因表面而异,在30-60%之间.
观察到最强的键和最多的共价相互作用是对在石化表面上吸附HCl的.
考虑到表面准备能量,所有表面都倾向于HF吸附而不是HCl吸附.

结论:

韦米里特表面对化物比化物具有更高的亲和力,这与溶液化学观察一致.
吸附机制在水和酸之间有显著差异,结是HF和HCl的关键.
计算建模为waimirite的表面化学提供了宝贵的见解,这与其在各种化学环境中的使用有关.

关键词:

在 DFT 方面,它是最重要的.在HFSE中,我们可以看到HFSE.这就是PEDAA.表面吸附的吸附方式威米里特 (waimirite) 是一个存在的物种.

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