Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide
The decomposition of ammonia borane (NH<sub>3</sub>BH<sub>3</sub>) to produce hydrogen has developed a promising technology to alleviate the energy crisis. In this paper, metal and non-metal diatom-doped CoP as catalyst was applied to study hydrogen evolution from NH<sub&g...
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MDPI AG
2022-11-01
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| author | Dong-Heng Li Qiao-Mei Li Shuang-Ling Qi Hai-Chuan Qin Xiao-Qin Liang Laicai Li |
| author_facet | Dong-Heng Li Qiao-Mei Li Shuang-Ling Qi Hai-Chuan Qin Xiao-Qin Liang Laicai Li |
| author_sort | Dong-Heng Li |
| collection | DOAJ |
| description | The decomposition of ammonia borane (NH<sub>3</sub>BH<sub>3</sub>) to produce hydrogen has developed a promising technology to alleviate the energy crisis. In this paper, metal and non-metal diatom-doped CoP as catalyst was applied to study hydrogen evolution from NH<sub>3</sub>BH<sub>3</sub> by density functional theory (DFT) calculations. Herein, five catalysts were investigated in detail: pristine CoP, Ni- and N-doped CoP (CoP<sub>Ni-N</sub>), Ga- and N-doped CoP (CoP<sub>Ga-N</sub>), Ni- and S-doped CoP (CoP<sub>Ni-S</sub>), and Zn- and S-doped CoP (CoP<sub>Zn-S</sub>). Firstly, the stable adsorption structure and adsorption energy of NH<sub>3</sub>BH<sub>3</sub> on each catalytic slab were obtained. Additionally, the charge density differences (CDD) between NH<sub>3</sub>BH<sub>3</sub> and the five different catalysts were calculated, which revealed the interaction between the NH<sub>3</sub>BH<sub>3</sub> and the catalytic slab. Then, four different reaction pathways were designed for the five catalysts to discuss the catalytic mechanism of hydrogen evolution. By calculating the activation energies of the control steps of the four reaction pathways, the optimal reaction pathways of each catalyst were found. For the five catalysts, the optimal reaction pathways and activation energies are different from each other. Compared with undoped CoP, it can be seen that CoP<sub>Ga-N</sub>, CoP<sub>Ni-S</sub>, and CoP<sub>Zn-S</sub> can better contribute hydrogen evolution from NH<sub>3</sub>BH<sub>3</sub>. Finally, the band structures and density of states of the five catalysts were obtained, which manifests that CoP<sub>Ga-N</sub>, CoP<sub>Ni-S</sub>, and CoP<sub>Zn-S</sub> have high-achieving catalytic activity and further verifies our conclusions. These results can provide theoretical references for the future study of highly active CoP catalytic materials. |
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| spelling | doaj.art-0dfe3b5e34db4b38afb64ad4cb2917f02023-11-24T11:38:25ZengMDPI AGMolecules1420-30492022-11-012723820610.3390/molecules27238206Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt PhosphideDong-Heng Li0Qiao-Mei Li1Shuang-Ling Qi2Hai-Chuan Qin3Xiao-Qin Liang4Laicai Li5College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, ChinaThe decomposition of ammonia borane (NH<sub>3</sub>BH<sub>3</sub>) to produce hydrogen has developed a promising technology to alleviate the energy crisis. In this paper, metal and non-metal diatom-doped CoP as catalyst was applied to study hydrogen evolution from NH<sub>3</sub>BH<sub>3</sub> by density functional theory (DFT) calculations. Herein, five catalysts were investigated in detail: pristine CoP, Ni- and N-doped CoP (CoP<sub>Ni-N</sub>), Ga- and N-doped CoP (CoP<sub>Ga-N</sub>), Ni- and S-doped CoP (CoP<sub>Ni-S</sub>), and Zn- and S-doped CoP (CoP<sub>Zn-S</sub>). Firstly, the stable adsorption structure and adsorption energy of NH<sub>3</sub>BH<sub>3</sub> on each catalytic slab were obtained. Additionally, the charge density differences (CDD) between NH<sub>3</sub>BH<sub>3</sub> and the five different catalysts were calculated, which revealed the interaction between the NH<sub>3</sub>BH<sub>3</sub> and the catalytic slab. Then, four different reaction pathways were designed for the five catalysts to discuss the catalytic mechanism of hydrogen evolution. By calculating the activation energies of the control steps of the four reaction pathways, the optimal reaction pathways of each catalyst were found. For the five catalysts, the optimal reaction pathways and activation energies are different from each other. Compared with undoped CoP, it can be seen that CoP<sub>Ga-N</sub>, CoP<sub>Ni-S</sub>, and CoP<sub>Zn-S</sub> can better contribute hydrogen evolution from NH<sub>3</sub>BH<sub>3</sub>. Finally, the band structures and density of states of the five catalysts were obtained, which manifests that CoP<sub>Ga-N</sub>, CoP<sub>Ni-S</sub>, and CoP<sub>Zn-S</sub> have high-achieving catalytic activity and further verifies our conclusions. These results can provide theoretical references for the future study of highly active CoP catalytic materials.https://www.mdpi.com/1420-3049/27/23/8206ammonia boranehydrogen evolution reactionCoPdiatom-dopeddensity functional theory |
| spellingShingle | Dong-Heng Li Qiao-Mei Li Shuang-Ling Qi Hai-Chuan Qin Xiao-Qin Liang Laicai Li Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide Molecules ammonia borane hydrogen evolution reaction CoP diatom-doped density functional theory |
| title | Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide |
| title_full | Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide |
| title_fullStr | Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide |
| title_full_unstemmed | Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide |
| title_short | Theoretical Study of Hydrogen Production from Ammonia Borane Catalyzed by Metal and Non-Metal Diatom-Doped Cobalt Phosphide |
| title_sort | theoretical study of hydrogen production from ammonia borane catalyzed by metal and non metal diatom doped cobalt phosphide |
| topic | ammonia borane hydrogen evolution reaction CoP diatom-doped density functional theory |
| url | https://www.mdpi.com/1420-3049/27/23/8206 |
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