Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects
A thorough investigation of 2,4,6-trinitrotoluene (TNT) adsorption on a MgO(001) surface was carried out using density functional theory (DFT) combined with periodic boundary conditions. Four different initial orientations of the TNT molecule, adsorbed on two different representations of the MgO(001...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/359202 |
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| author | Thiago Guerra Itamar Borges |
| author_facet | Thiago Guerra Itamar Borges |
| author_sort | Thiago Guerra |
| collection | DOAJ |
| description | A thorough investigation of 2,4,6-trinitrotoluene (TNT) adsorption on a MgO(001) surface was carried out using density functional theory (DFT) combined with periodic boundary conditions. Four different initial orientations of the TNT molecule, adsorbed on two different representations of the MgO(001) surface, were investigated. In the first surface representation, there were two fixed layers of atoms and in the second the surface had three layers, with the uppermost fully relaxed in geometry optimizations. Electron density difference maps for each case were computed and provided a detailed picture of the interactions. The results showed a physical adsorption process for both surface representations. In the most favorable situation—TNT adsorbed on the surface with three layers—the computed adsorption energy was −9.89 kcal/mol. The importance of allowing the uppermost layer of the surface to fully relax upon molecular desorption was shown. |
| format | Article |
| id | doaj-art-6968089ed645464781b8d4fc58e9cad1 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-6968089ed645464781b8d4fc58e9cad12025-02-03T01:26:15ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/359202359202Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation EffectsThiago Guerra0Itamar Borges1Programa de Pós-Graduação em Engenharia de Defesa, Instituto Militar de Engenharia, 80, 22290-270 Rio de Janeiro, RJ, BrazilPrograma de Pós-Graduação em Engenharia de Defesa, Instituto Militar de Engenharia, 80, 22290-270 Rio de Janeiro, RJ, BrazilA thorough investigation of 2,4,6-trinitrotoluene (TNT) adsorption on a MgO(001) surface was carried out using density functional theory (DFT) combined with periodic boundary conditions. Four different initial orientations of the TNT molecule, adsorbed on two different representations of the MgO(001) surface, were investigated. In the first surface representation, there were two fixed layers of atoms and in the second the surface had three layers, with the uppermost fully relaxed in geometry optimizations. Electron density difference maps for each case were computed and provided a detailed picture of the interactions. The results showed a physical adsorption process for both surface representations. In the most favorable situation—TNT adsorbed on the surface with three layers—the computed adsorption energy was −9.89 kcal/mol. The importance of allowing the uppermost layer of the surface to fully relax upon molecular desorption was shown.http://dx.doi.org/10.1155/2013/359202 |
| spellingShingle | Thiago Guerra Itamar Borges Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects Journal of Chemistry |
| title | Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects |
| title_full | Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects |
| title_fullStr | Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects |
| title_full_unstemmed | Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects |
| title_short | Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects |
| title_sort | adsorption of trinitrotoluene on a mgo 001 surface including surface relaxation effects |
| url | http://dx.doi.org/10.1155/2013/359202 |
| work_keys_str_mv | AT thiagoguerra adsorptionoftrinitrotolueneonamgo001surfaceincludingsurfacerelaxationeffects AT itamarborges adsorptionoftrinitrotolueneonamgo001surfaceincludingsurfacerelaxationeffects |