Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Lubomir Benco"'
Autor:
Lubomir Benco
Publikováno v:
Surface Science. 656:115-125
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. This work reports on adsorption properties of [Zn-Zn]2+ particles in zeolite ferrierite in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07143d7e4157047c4bf9562c92c5fcda
https://doi.org/10.1016/j.susc.2016.10.011
https://doi.org/10.1016/j.susc.2016.10.011
Publikováno v:
Journal of Luminescence. 172:83-91
The electronic structures and band gaps of lanthanide (Ln)-doped LaSi 3 N 5 are calculated using the sophisticated screened Coulomb hybrid HSE06-PBE functional. Doping of LaSi 3 N 5 with Ln 3+ and Ln 2+ dopants results in placing of the Ln 4f bands i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4939c592bb3a2faa9cb81e47b025a68b
https://doi.org/10.1016/j.jlumin.2015.11.033
https://doi.org/10.1016/j.jlumin.2015.11.033
Autor:
Lubomir Benco
Publikováno v:
The Journal of Physical Chemistry C. 120:6031-6038
Density functional theory (DFT) calculations were used to study the monovalent Zn+ cation exchanged in an extra-framework position of zeolite ferrierite. A single Zn+ was found to be paramagnetic. Two Zn+ cations combined to form a subnano-sized dime
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::938b470561978b90b3319fec8b3da8ce
https://doi.org/10.1021/acs.jpcc.5b12079
https://doi.org/10.1021/acs.jpcc.5b12079
Publikováno v:
Journal of the European Ceramic Society. 35:3249-3253
Ab initio calculations of the electronic structure and band gap of Eu-doped LaSi 3 N 5 were carried out using HSE06 functional. The calculated band gaps of Eu 3+ - and Eu 2+ -doped LaSi 3 N 5 are 0.68 eV and 3.28 eV respectively, with electronic tran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a53000a31b072c85c25e88ec9d6a531
https://doi.org/10.1016/j.jeurceramsoc.2015.02.028
https://doi.org/10.1016/j.jeurceramsoc.2015.02.028
Autor:
Lubomir Benco
Publikováno v:
Journal of Catalysis. 298:122-129
The compensation effect is investigated using DFT calculations of the activation of the N2O molecule over mononuclear cations (Fe2+, Co2+) and cationic oxo-particles (Ru O2+, Ru O+), identified as perspective active sites. Constrained MD simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::072b4596833927a35b5016e9c277e2ce
https://doi.org/10.1016/j.jcat.2012.11.002
https://doi.org/10.1016/j.jcat.2012.11.002
Autor:
Hana Jirglova, Sarah R. Whittleton, Zdenek Sobalik, Prokopis C. Andrikopoulos, Tomáš Bučko, Lubomir Benco, Stepan Sklenak, Juergen Hafner, Petr Sazama
Publikováno v:
The Journal of Physical Chemistry C. 117:3958-3968
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 complexes with NO. Particular attention was paid to the effect of the Al siting in six-membered
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e94b1315c3168b7f5e54b56e80dfa57
https://doi.org/10.1021/jp310236d
https://doi.org/10.1021/jp310236d
Publikováno v:
Advanced Processing and Manufacturing Technologies for Nanostructured and Multifunctional Materials II
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9abd0cbc6b99d50374b484c3859128a1
https://doi.org/10.1002/9781119211662.ch7
https://doi.org/10.1002/9781119211662.ch7
Publikováno v:
Journal of Catalysis. 279:220-228
The monomolecular Haag–Dessau mechanism for propane cracking over acidic chabazite has been studied using dispersion-corrected periodic DFT calculations in combination with ab initio molecular dynamics (AIMD) simulations, transition path sampling (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6463ae45861714f287d19fb76f9dabcc
https://doi.org/10.1016/j.jcat.2011.01.022
https://doi.org/10.1016/j.jcat.2011.01.022
Publikováno v:
Journal of Catalysis. 277:104-116
The dehydrogenation of propane over Zn 2+ -exchanged mordenite has been studied theoretically using ab initio density-functional calculations at different levels of theory. We compare (i) total-energy calculations based on semilocal exchange-correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cc0dcef2ff2b971cb71ec939e12e727
https://doi.org/10.1016/j.jcat.2010.10.018
https://doi.org/10.1016/j.jcat.2010.10.018
Autor:
Stepan Sklenak, Juergen Hafner, Zdeněk Sobalík, Prokopis C. Andrikopoulos, Jana Nováková, Tomáš Bučko, Bundet Boekfa, Bavornpon Jansang, Lubomir Benco, Jiří Dědeček
Publikováno v:
Journal of Catalysis. 272:262-274
The N 2 O decomposition over Fe-ferrierite, Fe-beta, and Fe-ZSM-5 has been recently studied [K. Jisa, J. Novakova, M. Schwarze, A. Vondrova, S. Sklenak, Z. Sobalik, J. Catal. 262 (2009) 27] and a superior activity of Fe-ferrierite with respect to Fe-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b434dbf560fca391208c7b2cc852a23
https://doi.org/10.1016/j.jcat.2010.04.008
https://doi.org/10.1016/j.jcat.2010.04.008