2024
DOI: 10.1021/acs.jpcc.4c04949
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Computational Design of Catalysts with Experimental Validation: Recent Successes, Effective Strategies, and Pitfalls

Hajar Hosseini,
Connor J. Herring,
Chukwudi F. Nwaokorie
et al.

Abstract: Computation has long proven useful in understanding heterogeneous catalysts and rationalizing experimental findings. However, computational design with experimental validation requires somewhat different approaches and has proven more difficult. In recent years, there have been increasing successes in such computational design with experimental validation. In this Perspective, we discuss some of these recent successes and the methodologies used. We also discuss various design strategies more broadly, as well a… Show more

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