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Issue 103, 2016, Issue in Progress
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Carbon dioxide activation and transformation to HCOOH on metal clusters (M = Ni, Pd, Pt, Cu, Ag & Au) anchored on a polyaniline conducting polymer surface – an evaluation study by hybrid density functional theory

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Abstract

Developing new efficient catalysts for the electrochemical reduction of carbon dioxide to formic acid is important in the process of mitigating environmental CO2. In the present work, we have designed metal (M) clusters anchored on a polyaniline (PANI) conducting polymer electrode (M@PANI), where, M = Ni, Pd, Pt, Cu, Ag & Au, and evaluated their potential catalytic activity towards CO2 reduction by means of computational hydrogen electrode using hybrid density functional theory methods. The predicted binding energy and electronic properties of M@PANI suggest a thermodynamically feasible reaction which retains its conducting property with enhancement. The modified electrodes favour the formation of HCOOH involving H*COO species via the formate pathway. The computed limiting potentials suggest that Cu@PANI is a suitable electrode material for the CO2 reduction reaction leading to HCOOH.

Graphical abstract: Carbon dioxide activation and transformation to HCOOH on metal clusters (M = Ni, Pd, Pt, Cu, Ag & Au) anchored on a polyaniline conducting polymer surface – an evaluation study by hybrid density functional theory

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Publication details

The article was received on 17 Aug 2016, accepted on 17 Oct 2016 and first published on 18 Oct 2016


Article type: Paper
DOI: 10.1039/C6RA20715D
Citation: RSC Adv., 2016,6, 100829-100840
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    Carbon dioxide activation and transformation to HCOOH on metal clusters (M = Ni, Pd, Pt, Cu, Ag & Au) anchored on a polyaniline conducting polymer surface – an evaluation study by hybrid density functional theory

    R. Shanmugam, A. Thamaraichelvan, T. K. Ganesan and B. Viswanathan, RSC Adv., 2016, 6, 100829
    DOI: 10.1039/C6RA20715D

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