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Computational design of BC3N2 based single atom catalyst for dramatic activation of inert CO2 and CH4 gasses into CH3COOH with ultralow CH4 dissociation barrier

Chenxu Zhao, Menghui Xi, Jinrong Huo, Chaozheng He, Ling Fu

2022Chinese Chemical Letters63 citationsDOI

Topics & Concepts

Delocalized electronCatalysisDissociation (chemistry)Density functional theoryChemistrySelectivityReactivity (psychology)InertMoleculeSubstrate (aquarium)Atom (system on chip)Computational chemistryPhysical chemistryOrganic chemistryComputer scienceMedicineAlternative medicineEmbedded systemPathologyGeologyOceanographyCarbon dioxide utilization in catalysisCO2 Reduction Techniques and CatalystsMetal-Organic Frameworks: Synthesis and Applications
Computational design of BC3N2 based single atom catalyst for dramatic activation of inert CO2 and CH4 gasses into CH3COOH with ultralow CH4 dissociation barrier | Litcius