Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production
Addressing the urgent need for sustainable energy sources, this study investigates the intricate relationship between rhodium (Rh<sub>5</sub>) nanoclusters and TiO<sub>2</sub> rutile (110) surfaces, aiming to advance photocatalytic water splitting for green hydrogen productio...
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MDPI AG
2024-01-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/2/191 |
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| author | Moteb Alotaibi |
| author_facet | Moteb Alotaibi |
| author_sort | Moteb Alotaibi |
| collection | DOAJ |
| description | Addressing the urgent need for sustainable energy sources, this study investigates the intricate relationship between rhodium (Rh<sub>5</sub>) nanoclusters and TiO<sub>2</sub> rutile (110) surfaces, aiming to advance photocatalytic water splitting for green hydrogen production. Motivated by the imperative to transition from conventional fossil fuels, this study employs density functional theory (DFT) with DFT-D3 and HSE06 hybrid functionals to analyse the geometrical stabilities and electronic structures of Rh<sub>5</sub> nanoclusters on TiO<sub>2</sub> rutile (110). TiO<sub>2</sub>, a prominent photocatalyst, faces challenges such as limited visible light absorption, leading researchers to explore noble metals like Rh as cocatalysts. Our results show that bipyramidal Rh<sub>5</sub> nanoclusters exhibit enhanced stability and charge transfer when adsorbed on TiO<sub>2</sub> rutile (110) compared to trapezoidal configurations. The most stable adsorption induces the oxidation of the nanocluster, altering the electronic structure of TiO<sub>2</sub>. Extending the analysis to defective TiO<sub>2</sub> surfaces, this study explores the impact of Rh<sub>5</sub> nanoclusters on oxygen vacancy formation, revealing the stabilisation of TiO<sub>2</sub> and increased oxygen vacancy formation energy. This theoretical exploration contributes insights into the potential of Rh<sub>5</sub> nanoclusters as efficient cocatalysts for TiO<sub>2</sub>-based photocatalytic systems, laying the foundation for experimental validations and the rational design of highly efficient photocatalysts for sustainable hydrogen production. The observed effects on electronic structures and oxygen vacancy formation emphasize the complex interactions between Rh<sub>5</sub> nanoclusters and the TiO<sub>2</sub> surface, guiding future research in the quest for clean energy alternatives. |
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| language | English |
| last_indexed | 2024-03-08T10:39:21Z |
| publishDate | 2024-01-01 |
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| series | Nanomaterials |
| spelling | doaj.art-71afe096ce0b40629c43452ec25cebf52024-01-26T17:58:34ZengMDPI AGNanomaterials2079-49912024-01-0114219110.3390/nano14020191Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen ProductionMoteb Alotaibi0Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi ArabiaAddressing the urgent need for sustainable energy sources, this study investigates the intricate relationship between rhodium (Rh<sub>5</sub>) nanoclusters and TiO<sub>2</sub> rutile (110) surfaces, aiming to advance photocatalytic water splitting for green hydrogen production. Motivated by the imperative to transition from conventional fossil fuels, this study employs density functional theory (DFT) with DFT-D3 and HSE06 hybrid functionals to analyse the geometrical stabilities and electronic structures of Rh<sub>5</sub> nanoclusters on TiO<sub>2</sub> rutile (110). TiO<sub>2</sub>, a prominent photocatalyst, faces challenges such as limited visible light absorption, leading researchers to explore noble metals like Rh as cocatalysts. Our results show that bipyramidal Rh<sub>5</sub> nanoclusters exhibit enhanced stability and charge transfer when adsorbed on TiO<sub>2</sub> rutile (110) compared to trapezoidal configurations. The most stable adsorption induces the oxidation of the nanocluster, altering the electronic structure of TiO<sub>2</sub>. Extending the analysis to defective TiO<sub>2</sub> surfaces, this study explores the impact of Rh<sub>5</sub> nanoclusters on oxygen vacancy formation, revealing the stabilisation of TiO<sub>2</sub> and increased oxygen vacancy formation energy. This theoretical exploration contributes insights into the potential of Rh<sub>5</sub> nanoclusters as efficient cocatalysts for TiO<sub>2</sub>-based photocatalytic systems, laying the foundation for experimental validations and the rational design of highly efficient photocatalysts for sustainable hydrogen production. The observed effects on electronic structures and oxygen vacancy formation emphasize the complex interactions between Rh<sub>5</sub> nanoclusters and the TiO<sub>2</sub> surface, guiding future research in the quest for clean energy alternatives.https://www.mdpi.com/2079-4991/14/2/191Rh<sub>5</sub> nanoclustersTiO<sub>2</sub> rutile (110)photocatalysisgreen hydrogen productionDFToxygen vacancy |
| spellingShingle | Moteb Alotaibi Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production Nanomaterials Rh<sub>5</sub> nanoclusters TiO<sub>2</sub> rutile (110) photocatalysis green hydrogen production DFT oxygen vacancy |
| title | Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production |
| title_full | Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production |
| title_fullStr | Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production |
| title_full_unstemmed | Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production |
| title_short | Geometrical Stabilities and Electronic Structures of Rh<sub>5</sub> Nanoclusters on Rutile TiO<sub>2</sub> (110) for Green Hydrogen Production |
| title_sort | geometrical stabilities and electronic structures of rh sub 5 sub nanoclusters on rutile tio sub 2 sub 110 for green hydrogen production |
| topic | Rh<sub>5</sub> nanoclusters TiO<sub>2</sub> rutile (110) photocatalysis green hydrogen production DFT oxygen vacancy |
| url | https://www.mdpi.com/2079-4991/14/2/191 |
| work_keys_str_mv | AT motebalotaibi geometricalstabilitiesandelectronicstructuresofrhsub5subnanoclustersonrutiletiosub2sub110forgreenhydrogenproduction |