Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3) 5 ] 1+ Nanoclusters: A Computational Study.
Saved in:
| Title: | Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3) 5 ] 1+ Nanoclusters: A Computational Study. |
|---|---|
| Authors: | Havenridge, Shana1 (AUTHOR), Miller, Audrey Grace2 (AUTHOR), Liu, Cong1 (AUTHOR) congliu@anl.gov |
| Source: | Nanomaterials (2079-4991). May2026, Vol. 16 Issue 10, p587. 16p. |
| Subjects: | Catalysis, Electronic structure, Carbon dioxide reduction, Ligand binding (Biochemistry), Hydrogen evolution reactions, Transition metals, Doping agents (Chemistry), Cobalt sulfide |
| Abstract: | Recent studies have demonstrated the relative stability of undercoordinated hexanuclear cobalt sulfide nanoclusters (NCs) with different charge states. Considering that these small metal NCs have atomically precise structures and high reactivity due to the open shell of the transition metals, and provide selectivity toward ligand loss, they are a vital model for catalysis. In this paper, the electronic structures of these NCs are investigated. These NCs are then used as the reference state to analyze the catalytic properties with respect to hydrogen evolution reaction (HER) and CO2 reduction (CO2R). Further, to understand the effect of heteroatom incorporation, the geometry and reactivity of ten different metal dopants are analyzed. This work shows that the type of metal incorporation greatly affects the electronic structure and formation energies for ligand binding and catalysis. Particularly, the d-orbital occupancy in the cobalt atoms remains largely unchanged, while the heteroatom greatly influences the reactivity of the undercoordinated NCs. Most notably, this work highlights that transition metals in [Co5MS8(PEt3)5]1+ NCs would competitively prefer electrochemical adsorption of H over COOH, while the main group metals prefer COOH adsorption. [ABSTRACT FROM AUTHOR] |
| Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
|
Full text is not displayed to guests.
Login for full access.
|
|
| FullText | Links: – Type: pdflink Text: Availability: 1 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 194120569 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3) 5 ] 1+ Nanoclusters: A Computational Study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Havenridge%2C+Shana%22">Havenridge, Shana</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Miller%2C+Audrey+Grace%22">Miller, Audrey Grace</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Cong%22">Liu, Cong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> congliu@anl.gov</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. May2026, Vol. 16 Issue 10, p587. 16p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+dioxide+reduction%22">Carbon dioxide reduction</searchLink><br /><searchLink fieldCode="DE" term="%22Ligand+binding+%28Biochemistry%29%22">Ligand binding (Biochemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+evolution+reactions%22">Hydrogen evolution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metals%22">Transition metals</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Cobalt+sulfide%22">Cobalt sulfide</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Recent studies have demonstrated the relative stability of undercoordinated hexanuclear cobalt sulfide nanoclusters (NCs) with different charge states. Considering that these small metal NCs have atomically precise structures and high reactivity due to the open shell of the transition metals, and provide selectivity toward ligand loss, they are a vital model for catalysis. In this paper, the electronic structures of these NCs are investigated. These NCs are then used as the reference state to analyze the catalytic properties with respect to hydrogen evolution reaction (HER) and CO2 reduction (CO2R). Further, to understand the effect of heteroatom incorporation, the geometry and reactivity of ten different metal dopants are analyzed. This work shows that the type of metal incorporation greatly affects the electronic structure and formation energies for ligand binding and catalysis. Particularly, the d-orbital occupancy in the cobalt atoms remains largely unchanged, while the heteroatom greatly influences the reactivity of the undercoordinated NCs. Most notably, this work highlights that transition metals in [Co5MS8(PEt3)5]1+ NCs would competitively prefer electrochemical adsorption of H over COOH, while the main group metals prefer COOH adsorption. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=194120569 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/nano16100587 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 587 Subjects: – SubjectFull: Catalysis Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Carbon dioxide reduction Type: general – SubjectFull: Ligand binding (Biochemistry) Type: general – SubjectFull: Hydrogen evolution reactions Type: general – SubjectFull: Transition metals Type: general – SubjectFull: Doping agents (Chemistry) Type: general – SubjectFull: Cobalt sulfide Type: general Titles: – TitleFull: Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3) 5 ] 1+ Nanoclusters: A Computational Study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Havenridge, Shana – PersonEntity: Name: NameFull: Miller, Audrey Grace – PersonEntity: Name: NameFull: Liu, Cong IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 05 Text: May2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 20794991 Numbering: – Type: volume Value: 16 – Type: issue Value: 10 Titles: – TitleFull: Nanomaterials (2079-4991) Type: main |
| ResultId | 1 |
