覆盖范围依赖对吸附物的热物理性质的影响及其对微动力学模型的影响
Jongyoon Bae1, Bjarne Kreitz1, Andrew A Peterson1
1School of Engineering, Brown University, Providence, Rhode Island 02912, United States.
Journal of chemical information and modeling
|March 17, 2025
概括
侧面相互作用显著影响吸附剂的热物理性质. 对于具有横向振动模式或高温系统至关重要的覆盖范围依赖模型,现在可以在Cantera软件中获得.
科学领域:
- 表面科学是一门科学.
- 物理化学 物理化学
- 计算材料科学 计算材料科学
背景情况:
- 吸附物的热物理性质对于理解表面反应至关重要.
- 吸附剂之间的侧面相互作用可以影响这些特性,特别是在更高的覆盖面上.
- 现有的模型往往简化或忽略了取决于覆盖范围的影响.
研究的目的:
- 为了研究侧面相互作用对吸附剂热物理性质的影响.
- 开发和测试取决于覆盖范围的,和热容量的模型.
- 提供热力学上一致的方法,将这些效应纳入平均场微动力学.
主要方法:
- 为覆盖范围依赖的热物理性质开发不同的参数化.
- 在平均场微动力学模型中实现.
- 与使用不同密度函数的实验系统 (CO/Pt{111}和CO/Co{0001}) 进行测试.
主要成果:
- 覆盖面显著影响吸附剂的热物理性质,特别是.
- 在更高的覆盖面上,排斥性相互作用可以限制振动模式,但表面拥挤可能会转移结合点,增加.
- 确定了条件 (侧向振动模式,高温),其中覆盖范围依赖的是必不可少的.
结论:
- 对于准确的微动力学建模,必须考虑取决于覆盖范围的热物理性质,特别是.
- 开发的模型和方法提供了一种热力学上一致的方法.
- 这些进步可以通过开源软件Cantera访问.
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