Adsorption of SO2 on pristine and defective single-walled MgO nanotubes: a dispersion-corrected density-functional theory (DFT-D) study Article Swipe
Mengxin Wang
,
Yingrui Chen
,
Wenju Wang
,
Teng Zhang
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1088/2053-1591/abdb51
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1088/2053-1591/abdb51
The dispersion-corrected density functional theory (DFT-D) has been used to study the interactions of SO 2 on the pristine and defective single-walled MgO nanotubes (MgONTs). A geometric optimization was performed for MgONTs and adsorbents/MgONTs. The adsorption energies of SO 2 molecules at different layers of MgONTs were considered. The adsorption property of SO 2 was analyzed in terms of the adsorption energy, the electron donation (basicity), and the atomic charges on the adsorbed materials. The densities of states (DOS) have been calculated and used for examining the adsorption properties. In addition, the presence of vacancy defects increases the adsorption energies of the SO 2 molecules. The band gaps of the defective MgONTs are sensitive to SO 2 molecules.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1088/2053-1591/abdb51
- OA Status
- gold
- Cited By
- 5
- References
- 53
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3118376450
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W3118376450Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1088/2053-1591/abdb51Digital Object Identifier
- Title
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Adsorption of SO2 on pristine and defective single-walled MgO nanotubes: a dispersion-corrected density-functional theory (DFT-D) studyWork title
- Type
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articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-01-01Full publication date if available
- Authors
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Mengxin Wang, Yingrui Chen, Wenju Wang, Teng ZhangList of authors in order
- Landing page
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https://doi.org/10.1088/2053-1591/abdb51Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1088/2053-1591/abdb51Direct OA link when available
- Concepts
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Adsorption, Density functional theory, Molecule, Dispersion (optics), Vacancy defect, Materials science, Chemical physics, Computational chemistry, Physical chemistry, Chemistry, Crystallography, Organic chemistry, Physics, OpticsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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5Total citation count in OpenAlex
- Citations by year (recent)
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2024: 1, 2023: 2, 2022: 1, 2021: 1Per-year citation counts (last 5 years)
- References (count)
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53Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.analyzed | 56 |
| abstract_inverted_index.donation | 65 |
| abstract_inverted_index.electron | 64 |
| abstract_inverted_index.energies | 37, 100 |
| abstract_inverted_index.presence | 93 |
| abstract_inverted_index.pristine | 19 |
| abstract_inverted_index.property | 51 |
| abstract_inverted_index.(MgONTs). | 25 |
| abstract_inverted_index.addition, | 91 |
| abstract_inverted_index.defective | 21, 111 |
| abstract_inverted_index.densities | 76 |
| abstract_inverted_index.different | 43 |
| abstract_inverted_index.examining | 86 |
| abstract_inverted_index.geometric | 27 |
| abstract_inverted_index.increases | 97 |
| abstract_inverted_index.molecules | 41 |
| abstract_inverted_index.nanotubes | 24 |
| abstract_inverted_index.performed | 30 |
| abstract_inverted_index.sensitive | 114 |
| abstract_inverted_index.adsorption | 36, 50, 61, 88, 99 |
| abstract_inverted_index.calculated | 82 |
| abstract_inverted_index.functional | 4 |
| abstract_inverted_index.materials. | 74 |
| abstract_inverted_index.molecules. | 105, 118 |
| abstract_inverted_index.(basicity), | 66 |
| abstract_inverted_index.considered. | 48 |
| abstract_inverted_index.properties. | 89 |
| abstract_inverted_index.interactions | 13 |
| abstract_inverted_index.optimization | 28 |
| abstract_inverted_index.single-walled | 22 |
| abstract_inverted_index.adsorbents/MgONTs. | 34 |
| abstract_inverted_index.dispersion-corrected | 2 |
| cited_by_percentile_year.max | 96 |
| cited_by_percentile_year.min | 89 |
| countries_distinct_count | 0 |
| institutions_distinct_count | 4 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/7 |
| sustainable_development_goals[0].score | 0.5799999833106995 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
| citation_normalized_percentile.value | 0.52445014 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |