dc.contributor.author | Lu, Song | |
dc.contributor.author | Zhang, Yang | |
dc.contributor.author | Lou, Feng liu | |
dc.contributor.author | Yu, Zhixin | |
dc.date.accessioned | 2022-07-07T13:31:07Z | |
dc.date.available | 2022-07-07T13:31:07Z | |
dc.date.created | 2022-07-04T10:19:30Z | |
dc.date.issued | 2022-05 | |
dc.identifier.citation | Lu, S., Zhang, Y., Lou, F., Yu, Z. (2022) Theoretical study of single transition metal atom catalysts supported on two-dimensional Nb2NO2 for efficient electrochemical CO2 reduction to CH4. Journal of CO2 Utilization, 62, 102069. | en_US |
dc.identifier.issn | 2212-9820 | |
dc.identifier.uri | https://hdl.handle.net/11250/3003530 | |
dc.description.abstract | The design of highly efficient catalysts for electrochemical reduction CO2 (ECR) to value-add chemicals and fuels is important for CO2 conversion technologies. In this work, earth abundant transition metal (TM = V, Cr, Mn, Fe, Co and Ni) atoms embedded into two-dimensional (2D) Nb2NO2 (TM@Nb2NO2) as single-atom catalysts (SACs) for ECR was investigated by first-principles study. We demonstrated that Nb2NO2 can be an excellent substrate for anchoring single TM atom due to its excellent stability and electronic conductivity. Besides, V, Cr and Ni@Nb2NO2 could effectively promote CO2 adsorption and reduction. All TM@Nb2NO2 exhibit high selectivity towards CH4, and V, Cr and Ni@Nb2NO2 show low limiting potentials. The activity origin was revealed by analysing adsorption energy, d band centre, bonding/antibonding population and the change of valence state of TM atoms. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier Ltd. | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | Theoretical study of single transition metal atom catalysts supported on two-dimensional Nb2NO2 for efficient electrochemical CO2 reduction to CH4 | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
dc.rights.holder | © 2022 The Author(s). | en_US |
dc.subject.nsi | VDP::Teknologi: 500::Berg‑ og petroleumsfag: 510 | en_US |
dc.source.volume | 62 | en_US |
dc.source.journal | Journal of CO2 Utilization | en_US |
dc.identifier.doi | 10.1016/j.jcou.2022.102069 | |
dc.identifier.cristin | 2036968 | |
dc.source.articlenumber | 102069 | en_US |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |