AB Initio kinetics of the reactions between BH4− + OH•
Tetrahydroborate anion (BH4-) in Td symmetry group is a well-known hydrogen carrier, involved in various reactions to produce hydrogen gas. In this work, we reassessed the mechanism and kinetics of reactions between BH4- + OH• by using the DFT study. All of the structures in this reaction are optimi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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The University of Danang
2023-08-01
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| Series: | Tạp chí Khoa học và Công nghệ |
| Subjects: | |
| Online Access: | https://jst-ud.vn/jst-ud/article/view/8511 |
| _version_ | 1797205626968866816 |
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| author | Trinh Le Huyen Dinh Quy Huong Pham Thi Thu Thao Tran Thi Thanh Huyen Pham Cam Nam |
| author_facet | Trinh Le Huyen Dinh Quy Huong Pham Thi Thu Thao Tran Thi Thanh Huyen Pham Cam Nam |
| author_sort | Trinh Le Huyen |
| collection | DOAJ |
| description | Tetrahydroborate anion (BH4-) in Td symmetry group is a well-known hydrogen carrier, involved in various reactions to produce hydrogen gas. In this work, we reassessed the mechanism and kinetics of reactions between BH4- + OH• by using the DFT study. All of the structures in this reaction are optimized using the M062X/6-311++G(d,p) method. The solvent effect on the reaction mechanism was also taken into account by using the solvation model density (SMD). Based on the potential energy surfaces, the rate constants were also estimated by using the transition state theory (TST). It was discovered that the BH4- efficiently captures the free radical OH• in the gas phase. In an aqueous solution at a pressure of P = 1 atm and temperature of
T = 298.15 K, the title reaction is controlled by diffusion effects, with a rate constant of kD = 9.4 ´ 109 M-1s-1. |
| first_indexed | 2024-04-24T08:54:07Z |
| format | Article |
| id | doaj.art-30eb422271194b4fb2cdaee5b142968b |
| institution | Directory Open Access Journal |
| issn | 1859-1531 |
| language | English |
| last_indexed | 2024-04-24T08:54:07Z |
| publishDate | 2023-08-01 |
| publisher | The University of Danang |
| record_format | Article |
| series | Tạp chí Khoa học và Công nghệ |
| spelling | doaj.art-30eb422271194b4fb2cdaee5b142968b2024-04-16T08:50:42ZengThe University of DanangTạp chí Khoa học và Công nghệ1859-15312023-08-01178505AB Initio kinetics of the reactions between BH4− + OH•Trinh Le Huyen0Dinh Quy Huong1Pham Thi Thu Thao2Tran Thi Thanh Huyen3Pham Cam Nam4The University of Danang - University of Science and Technology, Danang, VietnamDepartment of Chemistry, University of Education, Hue University, VietnamSky-Line School, VietnamThe University of Danang - University of Science and Technology, Danang, VietnamThe University of Danang - University of Science and Technology, Danang, VietnamTetrahydroborate anion (BH4-) in Td symmetry group is a well-known hydrogen carrier, involved in various reactions to produce hydrogen gas. In this work, we reassessed the mechanism and kinetics of reactions between BH4- + OH• by using the DFT study. All of the structures in this reaction are optimized using the M062X/6-311++G(d,p) method. The solvent effect on the reaction mechanism was also taken into account by using the solvation model density (SMD). Based on the potential energy surfaces, the rate constants were also estimated by using the transition state theory (TST). It was discovered that the BH4- efficiently captures the free radical OH• in the gas phase. In an aqueous solution at a pressure of P = 1 atm and temperature of T = 298.15 K, the title reaction is controlled by diffusion effects, with a rate constant of kD = 9.4 ´ 109 M-1s-1.https://jst-ud.vn/jst-ud/article/view/8511tetrahydroborate anionmechanismdft calculationststkinetics |
| spellingShingle | Trinh Le Huyen Dinh Quy Huong Pham Thi Thu Thao Tran Thi Thanh Huyen Pham Cam Nam AB Initio kinetics of the reactions between BH4− + OH• Tạp chí Khoa học và Công nghệ tetrahydroborate anion mechanism dft calculations tst kinetics |
| title | AB Initio kinetics of the reactions between BH4− + OH• |
| title_full | AB Initio kinetics of the reactions between BH4− + OH• |
| title_fullStr | AB Initio kinetics of the reactions between BH4− + OH• |
| title_full_unstemmed | AB Initio kinetics of the reactions between BH4− + OH• |
| title_short | AB Initio kinetics of the reactions between BH4− + OH• |
| title_sort | ab initio kinetics of the reactions between bh4 oh• |
| topic | tetrahydroborate anion mechanism dft calculations tst kinetics |
| url | https://jst-ud.vn/jst-ud/article/view/8511 |
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