Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide
The possibility of dichloroacetylene-sensing on carbon nanocone sheet and carbon germanium nanocone sheet surfaces has been investigated. The effects of nitrogen functionalization and dimethyl sulfoxide on the adsorption of dichloroacetylene gas on carbon nanocone sheet and carbon germanium nanocone...
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2017-02-01
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| Series: | Acta Chimica Slovenica |
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| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/2702 |
| _version_ | 1818312330027466752 |
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| author | Meysam Najafi |
| author_facet | Meysam Najafi |
| author_sort | Meysam Najafi |
| collection | DOAJ |
| description | The possibility of dichloroacetylene-sensing on carbon nanocone sheet and carbon germanium nanocone sheet surfaces has been investigated. The effects of nitrogen functionalization and dimethyl sulfoxide on the adsorption of dichloroacetylene gas on carbon nanocone sheet and carbon germanium nanocone sheet surfaces were investigated. Results reveal that adsorption of dichloroacetylene on studied nanocone sheets were exothermic. Results show that, adsorption energy value of dichloroacetylene on carbon germanium nanocone sheet surface were more negative than corresponding values of carbon nanocone sheet. Results reveal that, N functionalization and dimethyl sulfoxide, increase and decrease the absolute adsorption energy value of dichloroacetylene on studied nanocone sheets, respectively. These results show that, there were good linearity dependencies between adsorption energy and orbital energy values of studied nanocone sheets. |
| first_indexed | 2024-12-13T08:16:08Z |
| format | Article |
| id | doaj.art-3ef1edc52d9f4d24adcb00119e46217a |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-12-13T08:16:08Z |
| publishDate | 2017-02-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-3ef1edc52d9f4d24adcb00119e46217a2022-12-21T23:54:07ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552017-02-01641404410.17344/acsi.2016.2702420Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxideMeysam NajafiThe possibility of dichloroacetylene-sensing on carbon nanocone sheet and carbon germanium nanocone sheet surfaces has been investigated. The effects of nitrogen functionalization and dimethyl sulfoxide on the adsorption of dichloroacetylene gas on carbon nanocone sheet and carbon germanium nanocone sheet surfaces were investigated. Results reveal that adsorption of dichloroacetylene on studied nanocone sheets were exothermic. Results show that, adsorption energy value of dichloroacetylene on carbon germanium nanocone sheet surface were more negative than corresponding values of carbon nanocone sheet. Results reveal that, N functionalization and dimethyl sulfoxide, increase and decrease the absolute adsorption energy value of dichloroacetylene on studied nanocone sheets, respectively. These results show that, there were good linearity dependencies between adsorption energy and orbital energy values of studied nanocone sheets.https://journals.matheo.si/index.php/ACSi/article/view/2702COSMODMSOnanocone sheetC2Cl2sensor |
| spellingShingle | Meysam Najafi Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide Acta Chimica Slovenica COSMO DMSO nanocone sheet C2Cl2 sensor |
| title | Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide |
| title_full | Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide |
| title_fullStr | Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide |
| title_full_unstemmed | Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide |
| title_short | Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide |
| title_sort | computational investigation of the dissociative adsorption of dichloroacetylene c2cl2 on n functionalized carbon and carbon germanium cge nanocone sheets in the gas phase and dimethyl sulfoxide |
| topic | COSMO DMSO nanocone sheet C2Cl2 sensor |
| url | https://journals.matheo.si/index.php/ACSi/article/view/2702 |
| work_keys_str_mv | AT meysamnajafi computationalinvestigationofthedissociativeadsorptionofdichloroacetylenec2cl2onnfunctionalizedcarbonandcarbongermaniumcgenanoconesheetsinthegasphaseanddimethylsulfoxide |