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Accelerating multi-objective catalytic material design: A model-based method
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DOI：10.1016/j.cclet.2024.110454.png)
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Abstract
En 中文
Cobalt phosphide has been successfully used as a catalyst in the production of ammonia from nitric acid. Substituting appropriate atoms is expected to further improve its catalytic performance. Owing to the diversity of substituting elements, substitution sites, adsorption sites, and adsorption configurations, extensive time-consuming simulation calculations are required for the high-throughput screening method. Additionally, multi-objective attributes should be considered simultaneously in catalytic design. To tackle this challenge, this paper suggests a multi-objective cobalt phosphide catalytic material design method based on surrogate models. And the effectiveness of the proposed method was validated through comparative experiments. The proposed method led to the discovery of fifteen promising cobalt phosphide catalyst configurations. This study provides a new avenue for expediting the design of catalyst, with the potential for application in other systems.
Journal
IF:
8.9
Papers:
1.2W
Citations:
3.8W