Lateral Interactions of Dynamic Adlayer Structures from Artificial Neural Networks

نویسندگان

چکیده

Lateral interactions are a key factor in the correct description of adsorption isotherms relevant to heterogeneous catalytic reactions. To model these lateral interactions, large number monolayer structures have be investigated, far exceeding limitations conventional techniques such as density functional theory. We developed new hybrid neural network that can substitute electronic structure calculations for structures, without significant loss accuracy. The low computational cost this allows study adlayer close industrial operating conditions. found increase at elevated temperatures result increased adsorbate mobility, and contribution is unifying theoretical experimental observations. show inclusion dispersion stabilizing adlayers necessary obtain predictions both site distributions.

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ژورنال

عنوان ژورنال: Journal of Physical Chemistry C

سال: 2022

ISSN: ['1932-7455', '1932-7447']

DOI: https://doi.org/10.1021/acs.jpcc.1c10401