在固态表面上吸附的气体的理想参考状态的简单近似值
Jingyun Ye1,2, Donald G Truhlar3
1Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania 15282, United States.
Journal of the American Chemical Society
|July 5, 2022
概括
这项研究比较了七个参考状态,用于计算吸附物种的平衡和速率常数. 一个简单的理想的2D阻碍翻译器被提出为一个实用和物理现实的模型.
科学领域:
- 热力学
- 表面科学
- 计算化学
背景情况:
- 参考状态对于热力学计算至关重要,但与纯物质和溶液相比,对吸附物种的探索较少.
- 吸附物种的标准状态规范需要仔细考虑,以准确地组织和表格化热力学数据.
研究的目的:
- 对平面上吸附物种计算平衡常数和过渡状态理论速率常数的七种不同的参考状态模型进行比较.
- 为吸附物种引入新的简化参考状态模型,提供计算优势和物理上有意义的高温极限.
主要方法:
- 七个参考状态模型的评估:理想的2D波器,理想的刚性分子波器,具有可分离表面模式的理想的2D波器,理想的2D气体,理想的2D阻碍转换器,具有最低级障碍的理想的2D阻碍转换器和简单的理想的2D阻碍转换器.
- 对局部化,移动和自由转化吸附物的模型适用性分析.
- 计算效率的评估,特别是对于减少计算扩散屏障高度的模型.
主要成果:
- 5-7型 (受阻翻译器) 一致地处理移动和局部吸附物,与1-3型 (局部化) 和4型 (自由翻译) 不同.
- 通过避免对扩散障碍的明确计算,模型6和模型7提供了较低的计算成本.
- 建议的简单的理想二维阻碍转换器具有物理现实的高温极限,可用于非平面.
结论:
- 参考状态的选择对吸附物种的平衡和速率常数的计算产生重大影响.
- 简单的理想2D阻碍翻译器提供了一个实用,计算效率高,以及在各种表面上建模吸附物种的多功能选项.
- 用户应根据其特定研究需求的模型适用性和计算可行性选择参考状态.
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