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
| Autor: | Tharumeya Kuppusamy Ganesan, Ramasamy Shanmugam, Balasubramanian Viswanathan, Arunachalam Thamaraichelvan |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Conductive polymer
Materials science Standard hydrogen electrode General Chemical Engineering Inorganic chemistry 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Catalysis chemistry.chemical_compound chemistry Polyaniline Electrode Formate Density functional theory 0210 nano-technology Electrochemical reduction of carbon dioxide |
| Zdroj: | RSC Advances. 6:100829-100840 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c6ra20715d |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|