Neural Network Potential Calculations for Melamine Adsorption onto Pt (111) Comparing with Density Functional Theory

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-09-02 DOI:10.1093/chemle/upae173

Kohei Tada

引用次数: 0

Abstract

The investigation on Pt-adsorbed melamine is important in elucidating the effect of molecular decoration on enhancement of catalytic performance for fuel cells, and is an interesting system where covalent stabilisation between the surface and molecule competes with resonance destabilisation by the coordination. The present work discussed whether graph neural network potentials can predict the adsorption structure with the competition. The most stable structure predicted by preferred potential was consistent with that by density functional theory but underestimated resonance destabilisation.

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三聚氰胺在铂（111）上吸附的神经网络电位计算与密度泛函理论的比较

对铂吸附三聚氰胺的研究对于阐明分子装饰对提高燃料电池催化性能的影响非常重要，这是一个表面与分子之间的共价稳定与配位的共振失稳相互竞争的有趣体系。本研究讨论了图神经网络电位是否能预测具有竞争性的吸附结构。首选电位预测的最稳定结构与密度泛函理论预测的结构一致，但低估了共振失稳。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.