Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets
| Autor: | Xiao-yang Lin, Hongping Zhang, Hong-tao Song, Xiong Lu, Yang Leng, Xue-gang Luo |
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| Rok vydání: | 2013 |
| Předmět: |
Materials science
Graphene Graphene foam Inorganic chemistry Physics::Optics General Physics and Astronomy Surfaces and Interfaces General Chemistry Condensed Matter Physics Surfaces Coatings and Films law.invention Chemical engineering law Condensed Matter::Superconductivity Physics::Atomic and Molecular Clusters Density of states Condensed Matter::Strongly Correlated Electrons Density functional theory Physics::Chemical Physics Absorption (chemistry) Bilayer graphene Graphene nanoribbons Graphene oxide paper |
| Zdroj: | Applied Surface Science. 283:559-565 |
| ISSN: | 0169-4332 |
| Popis: | Understanding the interaction mechanisms of CO, NO, SO2, and HCHO with graphene are important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Ti or N atom on the interaction of these gases with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Ti atom could greatly improve the interaction of gas molecules with graphene. The Ti-doped graphene sheet demonstrated selective gas absorption. The order of interaction between the gas molecules and the Ti-doped graphene sheet was as follows: SO2 > NO > HCHO > CO. By contrast, the N-doped graphene sheet did not exhibit apparent selective gas absorption. These results imply that the Ti-doped graphene sheet is more effective than the N-doped graphene sheet in detecting and removing gas molecules because of its high selectivity. |
| Databáze: | OpenAIRE |
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