First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface
Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O,...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2021/3264737 |
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| _version_ | 1832551950810349568 |
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| author | Yunmi Huang Haijun Luo Changkun Dong |
| author_facet | Yunmi Huang Haijun Luo Changkun Dong |
| author_sort | Yunmi Huang |
| collection | DOAJ |
| description | Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface. |
| format | Article |
| id | doaj-art-5fe8f85f520347d6ba9e9b0758fa0dca |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-5fe8f85f520347d6ba9e9b0758fa0dca2025-02-03T05:59:57ZengWileyAdvances in Condensed Matter Physics1687-81242021-01-01202110.1155/2021/3264737First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) SurfaceYunmi Huang0Haijun Luo1Changkun Dong2College of Mathematics and PhysicsCollege of Mathematics and PhysicsWenzhou Key Laboratory of Micro-Nano Optoelectronic DevicesBased on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.http://dx.doi.org/10.1155/2021/3264737 |
| spellingShingle | Yunmi Huang Haijun Luo Changkun Dong First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface Advances in Condensed Matter Physics |
| title | First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface |
| title_full | First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface |
| title_fullStr | First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface |
| title_full_unstemmed | First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface |
| title_short | First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface |
| title_sort | first principles study on adsorption and decomposition of nox on mo 110 surface |
| url | http://dx.doi.org/10.1155/2021/3264737 |
| work_keys_str_mv | AT yunmihuang firstprinciplesstudyonadsorptionanddecompositionofnoxonmo110surface AT haijunluo firstprinciplesstudyonadsorptionanddecompositionofnoxonmo110surface AT changkundong firstprinciplesstudyonadsorptionanddecompositionofnoxonmo110surface |