Variable‐Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K‐FERChemPhysChem - Tập 12 Số 8 - Trang 1435-1443 - 2011
C. Otero Areán, M. Rodrı́guez Delgado, Gabriel Fiol Bibiloni, Ota Bludský, Petr Nachtigall
AbstractAdsorption of CO2 in K‐FER zeolite is investigated by a combination of variable‐temperature IR spectroscopy and periodic DFT calculations augmented for description of dispersion interactions. Calculated adsorption enthalpies for CO2 adsorption complexes on single extra‐framework K+ sites and on ...... hiện toàn bộ
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOFChemPhysChem - Tập 13 Số 2 - Trang 488-495 - 2012
Miroslav Rubeš, Lukáš Grajciar, Ota Bludský, Andrew D. Wiersum, Philip L. Llewellyn, Petr Nachtigall
AbstractThe 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–a...... hiện toàn bộ
From Double‐Four‐Ring Germanosilicates to New Zeolites: In Silico InvestigationChemPhysChem - Tập 15 Số 14 - Trang 2972-2976 - 2014
Michal Trachta, Ota Bludský, Jiřı́ Čejka, Russell E. Morris, Petr Nachtigall
AbstractTo date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double‐four ring (D4R) connecting the dense two‐dimensional layers [Nature Chem. 2013, 5, 628]. Th...... hiện toàn bộ
Photolysis and Heterogeneous Reaction of Coniferyl Aldehyde Adsorbed on Silica Particles with OzoneChemPhysChem - Tập 11 Số 18 - Trang 4019-4027 - 2010
Sopheak Net, E. Álvarez, N. Balzer, Henri Wortham, C. Zetzsch, Sasho Gligorovski
AbstractThe pseudo‐first‐order loss of coniferyl aldehyde, adsorbed on silicon dioxide particles, upon heterogeneous ozonolysis was monitored at various ozone mixing ratios in the absence and presence of simulated sunlight. For the first time we investigated the effect of light on the heterogeneous ozonolysis of coniferyl aldehyde adsorbed on silica particles. We f...... hiện toàn bộ
Chemical Bonding of Transition‐Metal Co13 Clusters with GrapheneChemPhysChem - Tập 16 Số 17 - Trang 3700-3710 - 2015
Tomás Alonso-Lanza, A. Ayuela, F. Aguilera‐Granja
AbstractWe carried out density functional calculations to study the adsorption of Co13 clusters on graphene. Several free isomers were deposited at different positions with respect to the hexagonal lattice nodes, allowing us to study even the hcp 2d isomer, which was recently obtained as the most stable one. Surprisingly, the Co13... hiện toàn bộ