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Confined benzene within InOF-1: Contrasting CO2 and SO2 capture behaviours
(Royal Society of Chemistry, 2020)
Acceso restringido
The confinement of small amounts of benzene in InOF-1 (Bz@InOF-1) shows a contradictory behavior in the capture of CO2 and SO2. While the capture of CO2 is increased 1.6 times, compared to the pristine material, the capture ...
A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces
(Elsevier, 2019)
Acceso restringido
The adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE ...