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

Developing new efficient catalysts for the electrochemical reduction of carbon dioxide to formic acid is important in the process of mitigating environmental CO 2 . 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 CO 2 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 CO 2 reduction reaction leading to HCOOH.