New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective
We systematically investigated the hydrogen evolution reaction (HER) of six facets of <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mrow> <mi>MoP</mi> </mrow> <mn>2</mn> </msub> </mrow> <...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-09-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/9/1270 |
| _version_ | 1811340058545881088 |
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| author | Yuyue Gao Hongyan Li Jingyu Wang Jianyi Ma Haisheng Ren |
| author_facet | Yuyue Gao Hongyan Li Jingyu Wang Jianyi Ma Haisheng Ren |
| author_sort | Yuyue Gao |
| collection | DOAJ |
| description | We systematically investigated the hydrogen evolution reaction (HER) of six facets of <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mrow> <mi>MoP</mi> </mrow> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> based on the periodic density functional theory (DFT). The calculated values of Gibbs free energy of hydrogen adsorption (<inline-formula> <math display="inline"> <semantics> <mrow> <mi mathvariant="sans-serif">Δ</mi> <msub> <mi>G</mi> <mi mathvariant="normal">H</mi> </msub> </mrow> </semantics> </math> </inline-formula>) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages. The zigzagged patterns before 75% hydrogen coverage suggest a facilitation among Mo1, P1 and Mo2 sites, which are attributed to repeat occupancy sites of H atoms. From ab initial atomistic thermodynamics analysis of hydrogen coverage, we gained that the most stable coverage of hydrogen is 18.75% at 1 atm <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>H</mi> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> and 298 K. Finally, the doping effects on HER activity were investigated and found that catalytic performance can be improved by substituting P with an S or N atom, as well as substituting the Mo atom with an Fe atom, respectively. We hope this work can provide new insights on further understanding of HER for <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mrow> <mi>MoP</mi> </mrow> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> and give instructions for the experimental design and synthesis of transition metal phosphides (TMPs)-based high-performance catalysts. |
| first_indexed | 2024-04-13T18:35:53Z |
| format | Article |
| id | doaj.art-12e6105f318f4eec9044439040034540 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-13T18:35:53Z |
| publishDate | 2019-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-12e6105f318f4eec90444390400345402022-12-22T02:34:52ZengMDPI AGNanomaterials2079-49912019-09-0199127010.3390/nano9091270nano9091270New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical PerspectiveYuyue Gao0Hongyan Li1Jingyu Wang2Jianyi Ma3Haisheng Ren4Institute of Atomic and Molecular Physics, Sichuan University, Chengdu610065, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu610065, ChinaSchool of Aeronautics and Astronautics, Sichuan University, Chengdu 610065, ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu610065, ChinaSchool of Chemical Engineering, Sichuan University, Chengdu 610065, ChinaWe systematically investigated the hydrogen evolution reaction (HER) of six facets of <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mrow> <mi>MoP</mi> </mrow> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> based on the periodic density functional theory (DFT). The calculated values of Gibbs free energy of hydrogen adsorption (<inline-formula> <math display="inline"> <semantics> <mrow> <mi mathvariant="sans-serif">Δ</mi> <msub> <mi>G</mi> <mi mathvariant="normal">H</mi> </msub> </mrow> </semantics> </math> </inline-formula>) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages. The zigzagged patterns before 75% hydrogen coverage suggest a facilitation among Mo1, P1 and Mo2 sites, which are attributed to repeat occupancy sites of H atoms. From ab initial atomistic thermodynamics analysis of hydrogen coverage, we gained that the most stable coverage of hydrogen is 18.75% at 1 atm <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>H</mi> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> and 298 K. Finally, the doping effects on HER activity were investigated and found that catalytic performance can be improved by substituting P with an S or N atom, as well as substituting the Mo atom with an Fe atom, respectively. We hope this work can provide new insights on further understanding of HER for <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mrow> <mi>MoP</mi> </mrow> <mn>2</mn> </msub> </mrow> </semantics> </math> </inline-formula> and give instructions for the experimental design and synthesis of transition metal phosphides (TMPs)-based high-performance catalysts.https://www.mdpi.com/2079-4991/9/9/1270hydrogen evolution reactionperiodic density functional theoryhydrogen coveragecatalytic performanceMoP<sub>2</sub> |
| spellingShingle | Yuyue Gao Hongyan Li Jingyu Wang Jianyi Ma Haisheng Ren New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective Nanomaterials hydrogen evolution reaction periodic density functional theory hydrogen coverage catalytic performance MoP<sub>2</sub> |
| title | New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective |
| title_full | New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective |
| title_fullStr | New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective |
| title_full_unstemmed | New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective |
| title_short | New Insight on Hydrogen Evolution Reaction Activity of MoP<sub>2</sub> from Theoretical Perspective |
| title_sort | new insight on hydrogen evolution reaction activity of mop sub 2 sub from theoretical perspective |
| topic | hydrogen evolution reaction periodic density functional theory hydrogen coverage catalytic performance MoP<sub>2</sub> |
| url | https://www.mdpi.com/2079-4991/9/9/1270 |
| work_keys_str_mv | AT yuyuegao newinsightonhydrogenevolutionreactionactivityofmopsub2subfromtheoreticalperspective AT hongyanli newinsightonhydrogenevolutionreactionactivityofmopsub2subfromtheoreticalperspective AT jingyuwang newinsightonhydrogenevolutionreactionactivityofmopsub2subfromtheoreticalperspective AT jianyima newinsightonhydrogenevolutionreactionactivityofmopsub2subfromtheoreticalperspective AT haishengren newinsightonhydrogenevolutionreactionactivityofmopsub2subfromtheoreticalperspective |