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Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF by Dr. Miroslav Rubeš; Lukáš Grajciar; Dr. Ota Bludský; Andrew D. Wiersum; Dr. Philip L. Llewellyn; Prof. Petr Nachtigall is a Chemistry article available to read on EtoBox.
What is Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF about?
## Abstract The adsorption of CO in metal–organic framework CuBTC material is investigated by a combination of theoretical and experimental approaches. The adsorption enthalpy of CO on CuBTC determined experimentally to be −29 kJ mol^−1^ at the zero‐coverage limit is in very good agreement with the adsorption enthalpy calculated at the combined DFT–ab initio level with the periodic model. Calculations show that polycarbonyl complexes cannot be formed on regular coordinatively unsaturated sites in CuBTC. Experimental IR spectra of the CO probe molecule adsorbed in CuBTC are interpreted based on calculated CO stretching frequencies. Calculations show that long‐range interactions are insignificant for the CO/CuBTC system and that this system can be accurately modeled with just a Cu~2~(HCOO)~4~ cluster model of the paddle wheel. The reliability of various methods for the description of CO interaction with the Cu^2+^ site in CuBTC is discussed based on the experimental results and accurate coupled‐cluster calculations. It is shown that standard exchange‐correlation functionals do not provide a reliable description of CO interaction with coordinatively unsaturated Cu^2+^ sites in CuBTC.
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- Author
- Dr. Miroslav Rubeš; Lukáš Grajciar; Dr. Ota Bludský; Andrew D. Wiersum; Dr. Philip L. Llewellyn; Prof. Petr Nachtigall
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1439-4235)
- Published
- 2011
- Language
- EN
- Field
- Chemistry (Physical Sciences)