Ammonia Capture in Rhodium(II)-Based Metal–Organic Polyhedra via Synergistic Coordinative and H‑Bonding Interactions [Dataset]
30 pages. Table of Contents: S1. Materials and experimental methods: S1.1 Materials; S1.2 Experimental methods. -- S2. Computational methods. -- S3. Characterization of Rh-MOPs used as adsorbents for NH3. -- S4. NH3 uptake in H-RhMOP. -- S5. Computer simulation of the interaction between H-RhMOP and...
| Autores: | , , , , , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/336232 |
| Acceso en línea: | http://hdl.handle.net/10261/336232 |
| Access Level: | acceso abierto |
| Palabra clave: | Experimental data showed Developing new technologies Benzene dicarboxylate Aliphatic alkoxide chains Least three cycles Store ammonia safely Mops strongly interact Adsorption experiments revealed Ammonia uptake performance Ammonia uptake Uptake capacity Ammonia proceeds Ammonia adsorbents World Upon activation Three rh Surface functionalization Poses environmental Porous hosts Paddlewheel cluster Outer surface One decorated Low concentrations Hydroxyl groups Health risks First time First step Findings demonstrate Diverse sectors Bonded clusters Based mops Axial site Acidic water |
| Sumario: | 30 pages. Table of Contents: S1. Materials and experimental methods: S1.1 Materials; S1.2 Experimental methods. -- S2. Computational methods. -- S3. Characterization of Rh-MOPs used as adsorbents for NH3. -- S4. NH3 uptake in H-RhMOP. -- S5. Computer simulation of the interaction between H-RhMOP and NH3: S5.1. DFT calculations of the interaction between Rh2(Ac)4 and NH3; S5.1.2. DFT calculations of the interaction between Rh2(Ac)4, NH3 and H2O; S5.2. Computer simulation of the interaction between H-RhMMOP and NH3; S5.2.1. Parametrization of the Force Field from DFT calculations; S5.2.2. Molecular dynamic simulations of the interaction between H-RhMOP and NH3. -- S6. FTIR spectroscopy of ammonia-loaded H-RhMOP. -- S7. NH3 uptake in Rh2(Ac)4. -- S8. Digital photographs showing the regeneration of H-RhMOP. -- S9. NH3 uptake in OH-RhMOP and C12-RhMOP. -- S10. Computer simulation of the interaction between functionalized Rh-MOPs and NH3: S10.1 OH-RhMOP and NH3; S10.2 C12-RhMOP and NH3. |
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