Theory-guided design of hydrogen-bonded cobaltoporphyrin frameworks for highly selective electrochemical H₂O₂ production in acid.

ABSTRACT: The pursuit of selective two-electron oxygen reduction reaction to H₂O₂ in acids is demanding and largely hampered by the lack of efficient non-precious-metal-based electrocatalysts. Metal macrocycles hold promise, but have been relatively underexplored. Efforts are called for to promote their inherent catalytic activities and/or increase the surface exposure of active sites. In this contribution, we perform the high-throughput computational screening of thirty-two different metalloporphyrins by comparing their adsorption free energies towards key reaction intermediates. Cobalt porphyrin is revealed to be the optimal candidate with a theoretical overpotential as small as 40 mV. Guided by the computational predictions, we prepare hydrogen-bonded cobaltoporphyrin framew

SUBMITTER: Zhao X 

PROVIDER: S-EPMC9114359 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature