Search Results - "Benco, Lubomir"

Electronic Structure of Zn+‑Modified Zeolite: A Density Functional Theory Study of Ferrierite by Benco, Lubomir

“…Density functional theory (DFT) calculations were used to study the monovalent Zn+ cation exchanged in an extra-framework position of zeolite ferrierite. A…”
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Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study by Bučko, Tomáš, Benco, Lubomir, Hafner, Jürgen, Ángyán, János G.

“…The monomolecular Haag-Dessau mechanism for propane cracking over acidic chabazite has been studied using dispersion-corrected periodic DFT calculations in…”
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N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study by SKLENAK, Stepan, ANDRIKOPOULOS, Prokopis C, BOEKFA, Bundet, JANSANG, Bavornpon, NOVAKOVA, Jana, BENCO, Lubomir, BUCKO, Tomas, HAFNER, Juergen, DEDECEK, Jiří, SOBALIK, Zdeněk

“…Two Fe(II) cations accommodated in two adjacent [beta] sites of Fe-ferrierite form the active site responsible for the superior activity of Fe-ferrierite in…”
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Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study by Sklenak, Stepan, Andrikopoulos, Prokopis C, Whittleton, Sarah R, Jirglova, Hana, Sazama, Petr, Benco, Lubomir, Bucko, Tomas, Hafner, Juergen, Sobalik, Zdenek

“…Periodic DFT molecular dynamics and FTIR spectroscopy were used to investigate the cationic sites of ferrierite exchanged with Co(II) and Cu(II) and their…”
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Sm-Doped LaSi3N5: Synthesis, Computed Electronic Structure, and Band Gaps by Ibrahim, Ismail A.M., Lenčéš, Zoltán, Benco, Ľubomír, Hrabalová, Monika, Šajgalík, Pavol

“…LaSi3N5‐based phosphor doped with Sm was prepared by the nitridation of LaSi‐Si‐Si3N4‐Sm2O3 powder mixture. The emission spectrum shows two main bands…”
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Europium-Doped LaSi3N5 Ternary Nitride: Synthesis, Spectroscopy, Computed Electronic Structure and Band Gaps by Benco, Lubomir, Lences, Zoltan, Sajgalik, Pavol, Jane, Eduard, Velic, Dusan

“…Europium‐doped LaSi3N5 phosphor synthesized from LaSi/Si/Si3N4/Eu2O3 mixture by direct nitridation at 1390°C and additional annealing at 1630°C for 3 h shows…”
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Adsorption of small molecules on the [Zn-Zn]2+ linkage in zeolite. A DFT study of ferrierite by Benco, Lubomir

“…In zeolites monovalent Zn(I) forms a sub-nano particles [Zn-Zn]2+ stabilized in rings of the zeolite framework, which exhibit interesting catalytic properties…”
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Lanthanide-doped LaSi 3 N 5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations by Ibrahim, Ismail A.M., Lenčéš, Zoltán, Benco, Lubomir, Šajgalík, Pavol

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Adsorption of H2O, NH3 and C6H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: a DFT study by Benco, Lubomir, Tunega, Daniel

“…Adsorption of H 2 O, NH 3 and C 6 H 6 on H- and alkali metal-exchanged structures of mordenite and on corresponding cations on the smectite layer is…”
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Electronic structure and energy level schemes of RE3+:LaSi3N5 and RE2+:LaSi3N5−xOx phosphors (RE=Ce, Pr, ND, Pm, Sm, Eu) from first principles by Ibrahim, Ismail A.M., Lenčéš, Zoltán, Šajgalík, Pavol, Benco, Lubomir

“…First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the…”
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Lanthanide-doped LaSi3N5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations by Ibrahim, Ismail A.M., Lenčéš, Zoltán, Benco, Lubomir, Šajgalík, Pavol

“…The electronic structures and band gaps of lanthanide (Ln)-doped LaSi3N5 are calculated using the sophisticated screened Coulomb hybrid HSE06-PBE functional…”
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Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite by Benco, Lubomir, Bucko, Tomas, Hafner, Jurgen

“…First-principles calculations are used to investigate the stability and adsorption properties of the bivalent Fe2+ cation exchanged into ferrierite. The…”
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Lanthanide-doped LaSi sub(3)N sub(5) based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations by Ibrahim, Ismail AM, Lences, Zoltan, Benco, Lubomir, Sajgalik, Pavol

“…The electronic structures and band gaps of lanthanide (Ln)-doped LaSi sub(3)N sub(5) are calculated using the sophisticated screened Coulomb hybrid HSE06-PBE…”
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Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom by Ibrahim, Ismail A.M., Lenčéš, Zoltán, Benco, Lubomir, Šajgalík, Pavol

“…Ab initio calculations of the electronic structure and band gap of Eu-doped LaSi3N5 were carried out using HSE06 functional. The calculated band gaps of Eu3+-…”
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Activity and Reactivity of Fe 2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N 2 O Dissociation over Iron-Exchanged Ferrierite by Benco, Lubomir, Bucko, Tomas, Hafner, Jurgen

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Interaction of NO molecules with Pd clusters: Ab initio density-functional study by Grybos, Robert, Benco, Lubomir, Bučko, Tomas, Hafner, Jürgen

“…The adsorption of NO molecules on small Pdn (n = 1-6) clusters has been studied using first-principles density-functional theory. Three adsorption sites were…”
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The electronic structure of the cronstedtite layer by BENCO, L, SMRCOK, L

“…Abstract The bonding in a cronstedtite layer was studied using a ninefold ordered supercell band structure calculation. The tight-binding scheme based upon the…”
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A model study of dickite intercalated with formamide and N-methylformamide by Scholtzová, Eva, Benco, Lubomir, Tunega, Daniel

“…Local geometry and orientation of intercalated molecules of formamide (FA) and N-methylformamide (NMFA) in the clay mineral dickite (D) was studied by means of…”
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Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects by Bučko, Tomáš, Benco, Lubomir, Hafner, Jürgen, Ángyán, János G.

“…The proton-exchange reaction of a series of short hydrocarbons over an acidic zeolite (chabazite) was studied using periodic density functional theory (DFT)…”
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Ab Initio Molecular Dynamics Study of Adsorption Sites on the (001) Surfaces of 1:1 Dioctahedral Clay Minerals by Tunega, Daniel, Benco, Lubomir, Haberhauer, Georg, Gerzabek, Martin H, Lischka, Hans

“…Ab initio molecular dynamics room-temperature simulations and full relaxation of atomic positions are performed in the study of adsorption sites on the…”
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