Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment
| dc.contributor.author | Mondal, Krishnakanta | |
| dc.contributor.author | Megha | |
| dc.contributor.author | Banerjee, Arup | |
| dc.contributor.author | Fortunelli, Alessandro | |
| dc.date.accessioned | 2024-01-21T10:42:41Z | |
| dc.date.accessioned | 2024-08-13T12:44:43Z | |
| dc.date.available | 2024-01-21T10:42:41Z | |
| dc.date.available | 2024-08-13T12:44:43Z | |
| dc.date.issued | 2022-04-15T00:00:00 | |
| dc.description.abstract | We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find that, in water, Au19Pt gets negatively charged at zero bias and selectively promotes the adsorption and activation of the CO2 molecule via electron transfer and through the hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Notably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au20-like framework, thus suggesting Au19Pt as a potential candidate for CO2 mitigation. � 2022 Elsevier B.V. | en_US |
| dc.identifier.doi | 10.1016/j.comptc.2022.113701 | |
| dc.identifier.issn | 2210271X | |
| dc.identifier.uri | http://10.2.3.109/handle/32116/3711 | |
| dc.identifier.url | https://linkinghub.elsevier.com/retrieve/pii/S2210271X22001141 | |
| dc.language.iso | en_US | en_US |
| dc.publisher | Elsevier B.V. | en_US |
| dc.subject | CO<sub>2</sub> Capture | en_US |
| dc.subject | DFT | en_US |
| dc.subject | Electrocatalysis | en_US |
| dc.subject | Gold-Platinum Clusters | en_US |
| dc.title | Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment | en_US |
| dc.title.journal | Computational and Theoretical Chemistry | en_US |
| dc.type | Article | en_US |
| dc.type.accesstype | Closed Access | en_US |