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Supported Ru Metalloporphyrins for Electrocatalytic CO 2 Conversion
Author(s) -
Szkaradek Kinga,
Buzar Krzysztof,
Pidko Evgeny A.,
Szyja Bartłomiej M.
Publication year - 2018
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201701045
Subject(s) - catalysis , electrochemistry , graphene , formic acid , chemistry , redox , electrocatalyst , methanol , density functional theory , yield (engineering) , selectivity , methane , inorganic chemistry , molecule , photochemistry , combinatorial chemistry , materials science , computational chemistry , nanotechnology , electrode , organic chemistry , metallurgy
This paper reports for the first time a computational analysis of the redox properties of graphene‐supported Ru‐porphyrins as potential catalytic materials for electrochemical CO 2 reduction. Density functional theory reveals that such catalytic ensembles can efficiently activate both CO 2 and CH 4 molecules indicating their generic utility as C 1 ‐functionalization catalysts. The charge transfer from the graphene surface to the catalytic Ru centers influences the thermodynamic stability of the key reaction intermediates and therefore determines the selectivity of the electrochemical process. The electrochemical reduction of CO 2 can yield CO or methane, depending on the applied potential and reaction conditions. Calculations also identified alternative paths towards methanol and formic acid.