6. DFT studies on storage and adsorption capacities of gases on MOFs
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Archa Gulati
Abstract
Metal-organic frameworks (MOFs) are highly porous crystalline materials, consisting of metal ions linked together with organic bridging ligands, exhibiting high surface areas. Lately, they have been utilized for gas sorption, storage, sensing, drug delivery, etc. The chemistry of MOFs is expanding with an extraordinary speed, constituting both theoretical and experimental research, and MOFs have proved to be promising candidates so far. In this work, we have reviewed the density functional theory studies of MOFs in the adsorption and separation of the greenhouse gas, CO2, as well as the storage efficiencies for fuel gases like H2, CH4 and C2H2. The role of organic ligands, doping with other metal ions and functional groups, open metal sites and hybrid MOFs have been reviewed in brief.
Abstract
Metal-organic frameworks (MOFs) are highly porous crystalline materials, consisting of metal ions linked together with organic bridging ligands, exhibiting high surface areas. Lately, they have been utilized for gas sorption, storage, sensing, drug delivery, etc. The chemistry of MOFs is expanding with an extraordinary speed, constituting both theoretical and experimental research, and MOFs have proved to be promising candidates so far. In this work, we have reviewed the density functional theory studies of MOFs in the adsorption and separation of the greenhouse gas, CO2, as well as the storage efficiencies for fuel gases like H2, CH4 and C2H2. The role of organic ligands, doping with other metal ions and functional groups, open metal sites and hybrid MOFs have been reviewed in brief.
Kapitel in diesem Buch
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing authors XIII
- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach 1
- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus 19
- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds 33
- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach 49
- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer 65
- 6. DFT studies on storage and adsorption capacities of gases on MOFs 83
- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations 113
- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods 123
- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? 135
- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers 147
- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods 193
- Index 229
Kapitel in diesem Buch
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing authors XIII
- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach 1
- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus 19
- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds 33
- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach 49
- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer 65
- 6. DFT studies on storage and adsorption capacities of gases on MOFs 83
- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations 113
- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods 123
- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? 135
- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers 147
- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods 193
- Index 229
