Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/95486
DC Field | Value | Language |
---|---|---|
dc.contributor | Department of Applied Biology and Chemical Technology | en_US |
dc.creator | Sun, M | en_US |
dc.creator | Wong, HH | en_US |
dc.creator | Wu, T | en_US |
dc.creator | Dougherty, AW | en_US |
dc.creator | Huang, B | en_US |
dc.date.accessioned | 2022-09-19T02:22:13Z | - |
dc.date.available | 2022-09-19T02:22:13Z | - |
dc.identifier.issn | 1614-6832 | en_US |
dc.identifier.uri | http://hdl.handle.net/10397/95486 | - |
dc.language.iso | en | en_US |
dc.publisher | Wiley-VCH | en_US |
dc.rights | © 2021 Wiley-VCH GmbH | en_US |
dc.rights | This is the peer reviewed version of the following article: Sun, M., Wong, H. H., Wu, T., Dougherty, A. W., & Huang, B. (2021). Stepping out of transition metals: activating the dual atomic catalyst through main group elements. Advanced Energy Materials, 11(30), 2101404, which has been published in final form at https://doi.org/10.1002/aenm.202101404. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited. | en_US |
dc.subject | Dual atomic catalysts | en_US |
dc.subject | Graphdiyne | en_US |
dc.subject | Machine-learning | en_US |
dc.subject | Main group elements | en_US |
dc.subject | S–p–d couplings | en_US |
dc.title | Stepping out of transition metals : activating the dual atomic catalyst through main group elements | en_US |
dc.type | Journal/Magazine Article | en_US |
dc.identifier.volume | 11 | en_US |
dc.identifier.issue | 30 | en_US |
dc.identifier.doi | 10.1002/aenm.202101404 | en_US |
dcterms.abstract | In recent years, investigations into atomic catalysts has accelerated significantly. Although different atomic catalysts have been developed, the introduction of main group elements is rarely considered. In this work, the possibility of introducing alkaline/alkaline earth metals (AAEM), post-transition metal (Post-TM), and metalloids to form stable graphdiyne-based dual atomic catalysts (GDY-DAC) is revealed. The main group elements not only act as a promising separator to improve the loading of DACs but also activate the alkyl chains to facilitate the electroactivity of GDY-DAC. Most importantly, the main group elements in the GDY-DAC do not affect the electroactivity of transition or lanthanide metals and even enable subtle modulations on the electronic structures. The p band center is a significant descriptor to modulate the electroactivity in oxides while their applications in the atomic catalysts are unclear. With the further evaluations of machine learning, it is found that the involvements of s-orbitals and p-orbitals perturb the prediction accuracies of both formation energies and p-band center, especially for the AAEM. This work supplies insights that are expected to aid progress in designing main group elements-based atomic catalysts, which opens a new avenue in designing advanced electrocatalysts. | en_US |
dcterms.accessRights | open access | en_US |
dcterms.bibliographicCitation | Advanced energy materials, 12 Aug. 2021, v. 11, no. 30, 2101404 | en_US |
dcterms.isPartOf | Advanced energy materials | en_US |
dcterms.issued | 2021-08-12 | - |
dc.identifier.scopus | 2-s2.0-85108336396 | - |
dc.identifier.eissn | 1614-6840 | en_US |
dc.identifier.artn | 2101404 | en_US |
dc.description.validate | 202209_bcww | en_US |
dc.description.oa | Accepted Manuscript | en_US |
dc.identifier.FolderNumber | ABCT-0066 | - |
dc.description.fundingSource | RGC | en_US |
dc.description.fundingSource | Others | en_US |
dc.description.fundingText | Natural Science Foundation of China | en_US |
dc.description.pubStatus | Published | en_US |
dc.identifier.OPUS | 55692965 | - |
dc.description.oaCategory | Green (AAM) | en_US |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Sun_Stepping_Out_Transition.pdf | Pre-Published version | 5.47 MB | Adobe PDF | View/Open |
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