Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation
Transition metal (TM) single atom catalysts (SACs) are of great potential for photocatalytic H2 production because of their abundant catalytic active sites and cost-effectiveness. As a promising support material, red phosphorus (RP) based SACs are still rarely investigated. In this work, we have car...
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| Format: | Article |
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Frontiers Media S.A.
2023-06-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1197010/full |
| _version_ | 1797804173555662848 |
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| author | Lu Lu Mingzi Sun Tong Wu Qiuyang Lu Baian Chen Cheuk Hei Chan Hon Ho Wong Bolong Huang Bolong Huang |
| author_facet | Lu Lu Mingzi Sun Tong Wu Qiuyang Lu Baian Chen Cheuk Hei Chan Hon Ho Wong Bolong Huang Bolong Huang |
| author_sort | Lu Lu |
| collection | DOAJ |
| description | Transition metal (TM) single atom catalysts (SACs) are of great potential for photocatalytic H2 production because of their abundant catalytic active sites and cost-effectiveness. As a promising support material, red phosphorus (RP) based SACs are still rarely investigated. In this work, we have carried out systematic theoretical investigations by anchoring TM atoms (Fe, Co, Ni, Cu) on RP for efficient photocatalytic H2 generation. Our density functional theory (DFT) calculations have revealed that 3d orbitals of TM locate close to the Fermi level to guarantee efficient electron transfer for photocatalytic performances. Compared with pristine RP, the introduction of single atom TM on the surface exhibit narrowed bandgaps, resulting in easier spatial separation for photon-generated charge carriers and an extended photocatalytic absorption window to the NIR range. Meanwhile, the H2O adsorptions are also highly preferred on the TM single atoms with strong electron exchange, which benefits the subsequent water-dissociation process. Due to the optimized electronic structure, the activation energy barrier of water-splitting has been remarkably reduced in RP-based SACs, revealing their promising potential for high-efficiency H2 production. Our comprehensive explorations and screening of novel RP-based SACs will offer a good reference for further designing novel photocatalysts for high-efficiency H2 generation. |
| first_indexed | 2024-03-13T05:33:11Z |
| format | Article |
| id | doaj.art-1994051368cf48cdbcd181bbedc10a14 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-03-13T05:33:11Z |
| publishDate | 2023-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-1994051368cf48cdbcd181bbedc10a142023-06-14T13:05:43ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462023-06-011110.3389/fchem.2023.11970101197010Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generationLu Lu0Mingzi Sun1Tong Wu2Qiuyang Lu3Baian Chen4Cheuk Hei Chan5Hon Ho Wong6Bolong Huang7Bolong Huang8Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaDepartment of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaResearch Centre for Carbon-Strategic Catalysis, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR, ChinaTransition metal (TM) single atom catalysts (SACs) are of great potential for photocatalytic H2 production because of their abundant catalytic active sites and cost-effectiveness. As a promising support material, red phosphorus (RP) based SACs are still rarely investigated. In this work, we have carried out systematic theoretical investigations by anchoring TM atoms (Fe, Co, Ni, Cu) on RP for efficient photocatalytic H2 generation. Our density functional theory (DFT) calculations have revealed that 3d orbitals of TM locate close to the Fermi level to guarantee efficient electron transfer for photocatalytic performances. Compared with pristine RP, the introduction of single atom TM on the surface exhibit narrowed bandgaps, resulting in easier spatial separation for photon-generated charge carriers and an extended photocatalytic absorption window to the NIR range. Meanwhile, the H2O adsorptions are also highly preferred on the TM single atoms with strong electron exchange, which benefits the subsequent water-dissociation process. Due to the optimized electronic structure, the activation energy barrier of water-splitting has been remarkably reduced in RP-based SACs, revealing their promising potential for high-efficiency H2 production. Our comprehensive explorations and screening of novel RP-based SACs will offer a good reference for further designing novel photocatalysts for high-efficiency H2 generation.https://www.frontiersin.org/articles/10.3389/fchem.2023.1197010/fullred phosphorussingle-atom catalyststransition metalsphotocatalysisH2 generation |
| spellingShingle | Lu Lu Mingzi Sun Tong Wu Qiuyang Lu Baian Chen Cheuk Hei Chan Hon Ho Wong Bolong Huang Bolong Huang Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation Frontiers in Chemistry red phosphorus single-atom catalysts transition metals photocatalysis H2 generation |
| title | Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation |
| title_full | Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation |
| title_fullStr | Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation |
| title_full_unstemmed | Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation |
| title_short | Transition metal anchored on red phosphorus to enable efficient photocatalytic H2 generation |
| title_sort | transition metal anchored on red phosphorus to enable efficient photocatalytic h2 generation |
| topic | red phosphorus single-atom catalysts transition metals photocatalysis H2 generation |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2023.1197010/full |
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