A Belasri, F Tahiri, O Douass, N Inostroza-Pino, M Belmouden, H Bahmann, M Mogren Al-Mogren, M L Senent, S Dalbouha
{"title":"捕集应用中恶唑与大气气体co2和n2之间范德华配合物的理论结构研究。","authors":"A Belasri, F Tahiri, O Douass, N Inostroza-Pino, M Belmouden, H Bahmann, M Mogren Al-Mogren, M L Senent, S Dalbouha","doi":"10.12688/openreseurope.18925.4","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>The objective of this study is to explore the potential of Oxazole (Oxa, C <sub>3</sub>H <sub>3</sub>NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO <sub>2</sub> in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.</p><p><strong>Methods: </strong>This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO <sub>2</sub> and N <sub>2</sub>, considering both two-body systems (Oxazole-CO <sub>2</sub> and Owazole-N <sub>2</sub>) and three-body systems (Oxazole-CO <sub>2</sub>-N <sub>2</sub> and Oxazole-CO <sub>2</sub>/N <sub>2</sub>-Au <sub>6</sub>/Cu <sub>6</sub>/Zn <sub>3</sub>O <sub>3</sub>). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub> on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.</p><p><strong>Results: </strong>We find that the Oxazole exhibits more adsorption selectivity for CO <sub>2</sub> than for N <sub>2</sub>. Adding a second gas to the most stable complexes, Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub>, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au <sub>6</sub>, Cu <sub>6</sub>, Zn <sub>3</sub>O <sub>3</sub>) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu <sub>6</sub> is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.</p><p><strong>Conclusions: </strong>This study demonstrates that Oxazole exhibits a strong selectivity for CO <sub>2</sub> over N <sub>2</sub>, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.</p>","PeriodicalId":74359,"journal":{"name":"Open research Europe","volume":"5 ","pages":"3"},"PeriodicalIF":0.0000,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12423626/pdf/","citationCount":"0","resultStr":"{\"title\":\"Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO <sub>2</sub> and N <sub>2</sub> for capture applications.\",\"authors\":\"A Belasri, F Tahiri, O Douass, N Inostroza-Pino, M Belmouden, H Bahmann, M Mogren Al-Mogren, M L Senent, S Dalbouha\",\"doi\":\"10.12688/openreseurope.18925.4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>The objective of this study is to explore the potential of Oxazole (Oxa, C <sub>3</sub>H <sub>3</sub>NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO <sub>2</sub> in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.</p><p><strong>Methods: </strong>This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO <sub>2</sub> and N <sub>2</sub>, considering both two-body systems (Oxazole-CO <sub>2</sub> and Owazole-N <sub>2</sub>) and three-body systems (Oxazole-CO <sub>2</sub>-N <sub>2</sub> and Oxazole-CO <sub>2</sub>/N <sub>2</sub>-Au <sub>6</sub>/Cu <sub>6</sub>/Zn <sub>3</sub>O <sub>3</sub>). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub> on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.</p><p><strong>Results: </strong>We find that the Oxazole exhibits more adsorption selectivity for CO <sub>2</sub> than for N <sub>2</sub>. Adding a second gas to the most stable complexes, Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub>, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au <sub>6</sub>, Cu <sub>6</sub>, Zn <sub>3</sub>O <sub>3</sub>) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu <sub>6</sub> is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.</p><p><strong>Conclusions: </strong>This study demonstrates that Oxazole exhibits a strong selectivity for CO <sub>2</sub> over N <sub>2</sub>, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.</p>\",\"PeriodicalId\":74359,\"journal\":{\"name\":\"Open research Europe\",\"volume\":\"5 \",\"pages\":\"3\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-09-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12423626/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Open research Europe\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.12688/openreseurope.18925.4\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Open research Europe","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12688/openreseurope.18925.4","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO 2 and N 2 for capture applications.
Background: The objective of this study is to explore the potential of Oxazole (Oxa, C 3H 3NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO 2 in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.
Methods: This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO 2 and N 2, considering both two-body systems (Oxazole-CO 2 and Owazole-N 2) and three-body systems (Oxazole-CO 2-N 2 and Oxazole-CO 2/N 2-Au 6/Cu 6/Zn 3O 3). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO 2 and Oxazole-N 2 on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.
Results: We find that the Oxazole exhibits more adsorption selectivity for CO 2 than for N 2. Adding a second gas to the most stable complexes, Oxazole-CO 2 and Oxazole-N 2, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au 6, Cu 6, Zn 3O 3) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu 6 is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.
Conclusions: This study demonstrates that Oxazole exhibits a strong selectivity for CO 2 over N 2, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.
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