dc.contributor.author | Lu, Song | |
dc.contributor.author | Zhang, Yangzi | |
dc.contributor.author | Lou, Fengliu | |
dc.contributor.author | Guo, Kun | |
dc.contributor.author | Yu, Zhixin | |
dc.date.accessioned | 2023-02-17T14:18:22Z | |
dc.date.available | 2023-02-17T14:18:22Z | |
dc.date.created | 2022-05-09T15:27:40Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Lu, S., Zhang, Y., Lou, F., Guo, K., & Yu, Z. (2022). Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study. Applied Surface Science, 579, 152234. | en_US |
dc.identifier.issn | 0169-4332 | |
dc.identifier.uri | https://hdl.handle.net/11250/3052038 | |
dc.description.abstract | Developing high-performance electrocatalysts for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is crucial for energy conversion and storage. Recently, a new type of two-dimensional material MoSi2N4 was successfully synthesized and received considerable attention because of novel properties and potential applications. Herein, by means of first principles calculation, the OER/ORR activities of 3d transition metal (TM) atoms embedded MoSi2N4 (TM@MSN) were investigated. The calculated results indicate that TM atoms on MoSi2N4 exhibit good electrochemical stability. On TM sites, Ti@MSN shows the highest OER activity with an overpotential of 0.48 V, whereas Cr@MSN is the most active ORR catalyst with an overpotential of 0.48 V. The Si site (Si−N1−Cu) of Cu@MSN follows the dual-site mechanism, exhibiting the same OER/ORR overpotential as that of N site (0.55/0.65 V). Interestingly, the outer N site (Zn−N1) of Zn@MSN achieves the lowest OER overpotential of 0.38 V, better than that of the state-of-the-art RuO2 catalyst. We demonstrate that 3d TM atoms not only serve as active sites themselves but also activate the host atoms to improve OER/ORR performance of MoSi2N4. Our work opens new windows of opportunity for developing novel catalysts beyond the precious metal-based electrocatalysts for efficient energy conversion and storage. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study | en_US |
dc.title.alternative | Non-precious metal activated MoSi<inf>2</inf>N<inf>4</inf> monolayers for high-performance OER and ORR electrocatalysts: A first-principles study | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
dc.rights.holder | The authors | en_US |
dc.subject.nsi | VDP::Teknologi: 500 | en_US |
dc.source.volume | 579 | en_US |
dc.source.journal | Applied Surface Science | en_US |
dc.identifier.doi | 10.1016/j.apsusc.2021.152234 | |
dc.identifier.cristin | 2022819 | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |