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cond-mat.mtrl-sci2022
Data-driven design of new catalytic materials in methane oxidation based on a site isolation concept
A. Mazheika, M. Geske, M. Muller +3
The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value che…
cond-mat.mtrl-sci2020
Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang +2
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reacta…