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First Principles Investigation of Cobalt-Phthalocyanine Active Site Tuning Via Atomic Linker Immobilization for CO2 Electroreduction

Oliver J. Conquest,Tanglaw Roman,Aleksei Marianov,Alena Kochubei,Yijiao Jiang,Catherine Stampfl

JOURNAL OF CATALYSIS（2023）

Cited 4|Views15
Key words
First principles,Activation barriers,Active site,Catalyst,CO2 electroreduction,Cobalt,DFT,Density of states,Free energy,Phthalocyanine
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