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Hydrogen adsorption in Metal-Organic Frameworks Cu-BTC and Fe-BTC:A comparative theoretical study.
| Content Provider | Scilit |
|---|---|
| Author | Castañeda, A. Jurado, M. Matz, O. Calatayud, M. Rojas, E. Maubert, A. |
| Copyright Year | 2019 |
| Description | Journal: Journal of Physics: Conference Series In order to obtain a hydrogen storage system that is cost-effective, safe and energy-viable, in this work we studied the adsorption process of different sites and configurations of the hydrogen molecule in both MOF HKUST-1 and FeBTC structure. For the computational study was used the Ab initio simulation package from Vienna (VASP) with the GGA PBE functional in an SBU of 672 atoms. The exposed metal sites were found to be the best interaction site for the hydrogen molecule. In this work showed adsorption energy of -0.114 eV and -0.93 eV for HKUST-1 and FeBTC, respectively. This work also evidences the modifications of the atomic positions when the hydrogen molecule interacts with the MOF and the network energy. |
| Related Links | https://iopscience.iop.org/article/10.1088/1742-6596/1221/1/012016/pdf |
| ISSN | 17426588 |
| e-ISSN | 17426596 |
| DOI | 10.1088/1742-6596/1221/1/012016 |
| Journal | Journal of Physics: Conference Series |
| Issue Number | 1 |
| Volume Number | 1221 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2019-06-01 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Conference Series Atomic, Molecular and Chemical Physics Fe Btc |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy |
