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混合量子力学,分子力学和机器学习潜力用于计算金属表面的水相吸附自由能量

Mehdi Zare¹, Dia Sahsah¹, Mohammad Saleheen¹

¹Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States.

Journal of chemical theory and computation

|September 10, 2024

概括

金属-水接口的计算机模拟是催化剂设计的关键. 这项研究表明,液态水对 (Ru) 的吸附物不稳定,但不如 (Pt) 等其他金属那么稳定.

科学领域:

计算化学是一种计算化学.
材料科学是一种材料科学.
催化剂是一种催化剂.

背景情况:

对金属-水接口的可靠计算机模拟对于设计可持续能源的新型催化剂至关重要.
准确计算潜在能量表面 (PES) 对于计算催化剂设计至关重要.
液态水金属接口上的大型系统尺寸目前限制了密度函数理论 (DFT) 的使用.

研究的目的:

开发和应用混合量子力学,分子力学和机器学习方法来研究金属水界面的吸附.
在降解条件下研究水相对,原子,2-butanol和2-butanone在Ru(0001) 面上的吸附的影响.
评估水分子静电场对吸附物-金属相互作用的影响.

主要方法:

采用混合方法,将DFT用于吸附物-金属相互作用,水-水和水-吸附物相互作用的经典力场,以及水-Ru表面相互作用的Behler-Parrinello高维神经网络潜力 (HDNNP).
利用金属表面显式溶解 (eSMS) 方法来模拟水相对低覆盖层吸附的影响.
在还原条件下,专注于 (Ru) 的 (0001) 方面,确保Ru 不被氧化.

主要成果:

发现液态水会破坏,原子,2-butanol和2-butanone在Ru(0001) 表面上的吸附的稳定性.
观察到,与其他过渡金属相比,Ru上的吸附物受到水相的影响较小,例如白金 (Pt).
这些发现与先前对过渡金属面上含氧分子的实验和计算研究一致.

结论:

开发的混合计算方法 (eSMS) 有效地模拟了水相对金属表面吸附的影响.
与其他过渡金属相比,以为基础的催化剂在水性环境中显示出潜在的更高稳定性,因此需要进一步调查.
需要对液态水中的基于Ru的催化系统进行实验研究,以验证和进一步探索这些计算发现.

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