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通过机器学习和增强型采样,在Ni{511}上激活甲的自由能量景观和表面动力学

Yezhi Jin¹, Yinan Xu¹, Jireh S García Sánchez¹

¹Pritzker School of Molecular Engineering, The University of Chicago, 640 S Ellis Avenue, Chicago, Illinois 60637, United States.

ACS catalysis

|June 12, 2025

概括

在表面上甲的激活是温度依赖的. 较高的温度使得甲能够在更多的表面点上激活,这是由于减少了能量障碍和增加了表面动态.

科学领域:

表面科学是一门学科.
催化剂是一种催化剂.
计算化学计算化学

背景情况:

在催化剂上的甲激活对于许多工业过程至关重要.
表面原子的重新排列显著影响反应路径.
温度在甲激活动态中起着至关重要的作用.

研究的目的:

在运行条件下,研究在阶段式Ni{511}表面上的甲激活.
了解甲解离的温度依赖机制.
阐明表面动态和自由能量在甲激活中的作用.

主要方法:

利用了机器学习的原子间潜力 (MLIP).
采用了用于模拟的增强采样技术.
分析了自由能量表面,分解为体和体贡献.

主要成果:

甲分离主要发生在原子的阶段边缘.
结合CHx物种导致性惩罚,抑制某些配置.
升高的温度在露台场所促进甲激活,这是由于减少了障碍物和增强了表面动态.

结论:

511上的甲激活对温度非常敏感.
活动部位偏好的温度依赖的变化是由体和体因素驱动的.
在阶梯表面上实现了对甲激活的详细分子理解.

关键词:

动态采样采样动态采样采样催化中的效应.机器学习的原子间潜力.甲激活激活的方法表面缺陷表面缺陷过渡金属催化剂的催化剂

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