期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 142, 期 17, 页码 7737-7743出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.0c01825
关键词
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资金
- MOST [2018YFA0208603, 2017YFA0303500]
- National Science Foundation of China [21633006, 21633007, 21790350, 21703223]
- Anhui Initiative in Quantum Information Technologies [AHY090200]
- DNL Cooperation Fund CAS [DNL201913]
- Taishan Scholar Program of Shandong Province [tsqn201909139]
The challenge of evaluating catalyst surface-molecular adsorbate interactions holds the key for rational design of catalysts. Finding an experimentally measurable and theoretically computable descriptor for evaluating surface-adsorbate interactions is a significant step toward achieving this goal. Here we show that the electric dipole moment can serve as a convenient yet accurate descriptor for establishing structure-property relationships for molecular adsorbates on metal catalyst surfaces. By training a machine learning neural network with a large data set of first-principles calculations, we achieve quick and accurate predictions of molecular adsorption energy and transferred charge. The training model using NO/CO@Au(111) can be extended to study additional substrates such as Au(001) or Ag(111), thus exhibiting extraordinary transferability. These findings validate the effectiveness of the electric dipole descriptor, providing an efficient modality for future catalyst design.
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