Teoretické studium vlastností materiálů MOF (Metal Organic Framework)
Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good adsorption properties for Sulphur-containing aromatic compounds. One of the promising applications of MOFs currently under investigation is their use in the separation of sulphur-containing compou...
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2013
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ndltd-nusl.cz-oai-invenio.nusl.cz-3229452017-06-28T04:17:48Z Teoretické studium vlastností materiálů MOF (Metal Organic Framework) Theoretical Investigation of Metal Oraganic Frameworks Hezinová, Markéta Nachtigall, Petr Bludský, Ota Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good adsorption properties for Sulphur-containing aromatic compounds. One of the promising applications of MOFs currently under investigation is their use in the separation of sulphur-containing compounds from various hydrocarbons. A theoretical investigation of thiophene, dibenzothiophene (DBT) and toluene adsorption on CPO-27(X) and CuBTC MOFs, and NaY zeolite (Si/Al ratio 2.7:1) is presented. The reliability of the method was tested on the small cluster models mimicking the coordinatively unsaturated sites in CPO-27 MOF with respect to the CCSD(T/CBS benchmark calculations. The results of periodic DFT calculations employing vdW-DF2 functional accounting for the dispersion interactions obtained herein were used for the interpretation of experimental results obtained by experimental co-workers. At low coverages, the interaction energies calculated for thiophene adsorbed on CPO- 27(X), where X is Cu, Zn, Mg, Co, and Ni, are increasing in order Zn2+ < Cu2+ < Mg2+ < Co2+ < Ni2+ , which is in good agreement with the experimental data. The adsorption in CPO-27(X) is driven mainly by two factors: (i) an electrostatic interaction between X2+ cus site of CPO- 27(X) and Sulphur atom on thiophene , and (ii)... 2013 info:eu-repo/semantics/masterThesis http://www.nusl.cz/ntk/nusl-322945 eng info:eu-repo/semantics/restrictedAccess |
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English |
format |
Dissertation |
sources |
NDLTD |
description |
Metal-Organic Frameworks (MOFs) with coordinatively unsaturated sites (cus's) have shown very good adsorption properties for Sulphur-containing aromatic compounds. One of the promising applications of MOFs currently under investigation is their use in the separation of sulphur-containing compounds from various hydrocarbons. A theoretical investigation of thiophene, dibenzothiophene (DBT) and toluene adsorption on CPO-27(X) and CuBTC MOFs, and NaY zeolite (Si/Al ratio 2.7:1) is presented. The reliability of the method was tested on the small cluster models mimicking the coordinatively unsaturated sites in CPO-27 MOF with respect to the CCSD(T/CBS benchmark calculations. The results of periodic DFT calculations employing vdW-DF2 functional accounting for the dispersion interactions obtained herein were used for the interpretation of experimental results obtained by experimental co-workers. At low coverages, the interaction energies calculated for thiophene adsorbed on CPO- 27(X), where X is Cu, Zn, Mg, Co, and Ni, are increasing in order Zn2+ < Cu2+ < Mg2+ < Co2+ < Ni2+ , which is in good agreement with the experimental data. The adsorption in CPO-27(X) is driven mainly by two factors: (i) an electrostatic interaction between X2+ cus site of CPO- 27(X) and Sulphur atom on thiophene , and (ii)... |
author2 |
Nachtigall, Petr |
author_facet |
Nachtigall, Petr Hezinová, Markéta |
author |
Hezinová, Markéta |
spellingShingle |
Hezinová, Markéta Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
author_sort |
Hezinová, Markéta |
title |
Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
title_short |
Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
title_full |
Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
title_fullStr |
Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
title_full_unstemmed |
Teoretické studium vlastností materiálů MOF (Metal Organic Framework) |
title_sort |
teoretické studium vlastností materiálů mof (metal organic framework) |
publishDate |
2013 |
url |
http://www.nusl.cz/ntk/nusl-322945 |
work_keys_str_mv |
AT hezinovamarketa teoretickestudiumvlastnostimaterialumofmetalorganicframework AT hezinovamarketa theoreticalinvestigationofmetaloraganicframeworks |
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1718474676732166144 |