Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer
The NO reduction reaction (NORR) toward NH<sub>3</sub> is simultaneously emerging for both detrimental NO elimination and valuable NH<sub>3</sub> synthesis. An efficient NORR generally requires a high degree of activation of the NO gas molecule from the catalyst, which calls...
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MDPI AG
2023-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/7/2959 |
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| author | Lin Ju Xiao Tang Yixin Zhang Xiaoxi Li Xiangzhen Cui Gui Yang |
| author_facet | Lin Ju Xiao Tang Yixin Zhang Xiaoxi Li Xiangzhen Cui Gui Yang |
| author_sort | Lin Ju |
| collection | DOAJ |
| description | The NO reduction reaction (NORR) toward NH<sub>3</sub> is simultaneously emerging for both detrimental NO elimination and valuable NH<sub>3</sub> synthesis. An efficient NORR generally requires a high degree of activation of the NO gas molecule from the catalyst, which calls for a powerful chemisorption. In this work, by means of first-principles calculations, we discovered that the NO gas molecule over the Janus WSSe monolayer might undergo a physical-to-chemical adsorption transition when Se vacancy is introduced. If the Se vacancy is able to work as the optimum adsorption site, then the interface’s transferred electron amounts are considerably increased, resulting in a clear electronic orbital hybridization between the adsorbate and substrate, promising excellent activity and selectivity for NORR. Additionally, the NN bond coupling and *N diffusion of NO molecules can be effectively suppressed by the confined space of Se vacancy defects, which enables the active site to have the superior NORR selectivity in the NH<sub>3</sub> synthesis. Moreover, the photocatalytic NO-to-NH<sub>3</sub> reaction is able to occur spontaneously under the potentials solely supplied by the photo-generated electrons. Our findings uncover a promising approach to derive high-efficiency photocatalysts for NO-to-NH<sub>3</sub> conversion. |
| first_indexed | 2024-03-11T05:30:14Z |
| format | Article |
| id | doaj.art-ecb29a16f1ff4c1e9ba44bf365d46468 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T05:30:14Z |
| publishDate | 2023-03-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ecb29a16f1ff4c1e9ba44bf365d464682023-11-17T17:11:27ZengMDPI AGMolecules1420-30492023-03-01287295910.3390/molecules28072959Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe MonolayerLin Ju0Xiao Tang1Yixin Zhang2Xiaoxi Li3Xiangzhen Cui4Gui Yang5School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, ChinaInstitute of Materials Physics and Chemistry, College of Science, Nanjing Forestry University, Nanjing 210037, ChinaSchool of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, ChinaSchool of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, ChinaSchool of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, ChinaSchool of Mechanical and Electrical Engineering, Chuzhou University, Chuzhou 239000, ChinaThe NO reduction reaction (NORR) toward NH<sub>3</sub> is simultaneously emerging for both detrimental NO elimination and valuable NH<sub>3</sub> synthesis. An efficient NORR generally requires a high degree of activation of the NO gas molecule from the catalyst, which calls for a powerful chemisorption. In this work, by means of first-principles calculations, we discovered that the NO gas molecule over the Janus WSSe monolayer might undergo a physical-to-chemical adsorption transition when Se vacancy is introduced. If the Se vacancy is able to work as the optimum adsorption site, then the interface’s transferred electron amounts are considerably increased, resulting in a clear electronic orbital hybridization between the adsorbate and substrate, promising excellent activity and selectivity for NORR. Additionally, the NN bond coupling and *N diffusion of NO molecules can be effectively suppressed by the confined space of Se vacancy defects, which enables the active site to have the superior NORR selectivity in the NH<sub>3</sub> synthesis. Moreover, the photocatalytic NO-to-NH<sub>3</sub> reaction is able to occur spontaneously under the potentials solely supplied by the photo-generated electrons. Our findings uncover a promising approach to derive high-efficiency photocatalysts for NO-to-NH<sub>3</sub> conversion.https://www.mdpi.com/1420-3049/28/7/2959NO reductionWSSe monolayerphotocatalysisdensity functional theory |
| spellingShingle | Lin Ju Xiao Tang Yixin Zhang Xiaoxi Li Xiangzhen Cui Gui Yang Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer Molecules NO reduction WSSe monolayer photocatalysis density functional theory |
| title | Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer |
| title_full | Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer |
| title_fullStr | Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer |
| title_full_unstemmed | Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer |
| title_short | Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH<sub>3</sub> on Janus WSSe Monolayer |
| title_sort | single selenium atomic vacancy enabled efficient visible light response photocatalytic no reduction to nh sub 3 sub on janus wsse monolayer |
| topic | NO reduction WSSe monolayer photocatalysis density functional theory |
| url | https://www.mdpi.com/1420-3049/28/7/2959 |
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