N-Heterocylic Carbene-Based Mn Electrocatalyst for Two-Electron CO2 Reduction over Proton Reduction

Kuber Singh Rawat, Arup Mahata, Indrani Choudhuri, Biswarup Pathak

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A bifunctional, chelating N-heterocyclic carbene-pyridine (NHC-pyridine) containing Mn(I) complex [MnBr(NHC-pyridine)(CO)3] displays a strong selectivity for CO2 reduction over proton reduction. Interestingly, the two-electron reduction of this complex occurs at a single potential, as opposed to MnBr(bpy)(CO)3, which is reduced by two electrons in two separate one-electron reductions. Here, the Gibbs free energy barriers, reduction potentials, rate constants, and pKa values are predicted with theory to understand the one- vs two-electron reduction mechanism. The effects of weak and strong Brønsted acids [HCl, TFE (2,2,2-trifluoroethanol), PhOH, CH3OH, and H2O] are studied to gauge the preference for CO2 vs proton reduction; water is found to be an ideal proton donor that allows for strong CO2 selectivity.

Original languageEnglish (US)
Pages (from-to)8821-8831
Number of pages11
JournalJournal of Physical Chemistry C
Issue number16
StatePublished - Apr 28 2016

Bibliographical note

Funding Information:
We thank IIT Indore for the lab and computing facilities. This work was supported by DST-SERB [Grant no. EMR/2015/002057], Government of India, New Delhi. K.S.R. thanks UGC for the research fellowship, and A.M. and I.C. thank MHRD for the research fellowships.

Publisher Copyright:
© 2016 American Chemical Society.

Copyright 2016 Elsevier B.V., All rights reserved.


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