ChemPhysChem

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Variable‐Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K‐FER
ChemPhysChem - 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
Control of Drug Release through the In Situ Assembly of Stimuli‐Responsive Ordered Mesoporous Silica with Magnetic Particles
ChemPhysChem - Tập 8 Số 17 - Trang 2478-2483 - 2007
Shenmin Zhu, Zhengyang Zhou, Di Zhang
AbstractA site‐selective controlled delivery system for controlled drug release is fabricated through the in situ assembly of stimuli‐responsive ordered SBA‐15 and magnetic particles. This approach is based on the formation of ordered mesoporous silica with magnetic particles formed from Fe(CO)5 via the surfactant‐template sol‐gel method and co...... hiện toàn bộ
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
ChemPhysChem - 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
Computational and Variable‐Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca‐A
ChemPhysChem - Tập 10 Số 7 - Trang 1058-1065 - 2009
Angeles Pulido, Petr Nachtigall, M. Rodrı́guez Delgado, C. Otero Areán
AbstractBridged Ca2+⋅⋅⋅CO⋅⋅⋅Ca2+ complexes are formed on dual‐cation sites, constituted by a pair of nearby Ca2+ cations, when CO is adsorbed on zeolite Ca‐A. Two types of such species can ...... hiện toàn bộ
From Double‐Four‐Ring Germanosilicates to New Zeolites: In Silico Investigation
ChemPhysChem - 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
Investigation of the Benzene–Naphthalene and Naphthalene–Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme
ChemPhysChem - Tập 9 Số 12 - Trang 1702-1708 - 2008
Miroslav Rubeš, Ota Bludský, Petr Nachtigall
AbstractThe potential energy surfaces of the naphthalene dimer and benzene–naphthalene complexes are investigated using the recently developed DFT/CCSD(T) correction scheme [J. Chem. Phys. 2008, 128, 114 102]. One and three minima are located on the PES of the benzene–naphthalene and the n...... hiện toàn bộ
Photolysis and Heterogeneous Reaction of Coniferyl Aldehyde Adsorbed on Silica Particles with Ozone
ChemPhysChem - 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
Facile Template‐Free Synthesis of Bi2O2CO3 Hierarchical Microflowers and Their Associated Photocatalytic Activity
ChemPhysChem - Tập 11 Số 10 - Trang 2167-2173 - 2010
Hefeng Cheng, Baibiao Huang, Kesong Yang, Zeyan Wang, Xiaoyan Qin, Qian Zhang, Ying Dai
AbstractHierarchical Bi2O2CO3 flowerlike microstructures have been synthesized for the first time using a facile, template‐free, and low‐temperature solution method. With an average diameter of about 3 μm, the as‐prepared Bi2O2CO3... hiện toàn bộ
Crystal Structure and Carbon Vacancy Hardening of (W0.5Al0.5)C1−x Prepared by a Solid‐State Reaction
ChemPhysChem - Tập 6 Số 10 - Trang 2099-2103 - 2005
Jun‐Min Yan, Xianfeng Ma, Wei Zhao, Huaguo Tang, Changjun Zhu, Shuguang Cai
AbstractNovel solid solutions of aluminum in tungsten carbide (WC) with or without carbon vacancies, which can be expressed by the chemical formula (W0.5Al0.5)C1−... hiện toàn bộ
Chemical Bonding of Transition‐Metal Co13 Clusters with Graphene
ChemPhysChem - 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
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