Search Results - "Jasen, P.V."

DFT study of ethanol adsorption on CaO(0 0 1) surface by Orazi, V., Juan, A., González, E.A., Marchetti, Jorge M., Jasen, P.V.

“…[Display omitted] •The more favorable adsorption sites for are on one (or two) Ca cations.•C2H5OH-surface distance is in the range of 2.3–2.5 Å; with E ads is…”
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DFT study of methanol adsorption on PtCo(111) by Orazi, V., Bechthold, P., Jasen, P.V., Faccio, R., Pronsato, M.E., González, E.A.

“…[Display omitted] •Methanol is adsorbed on a FCT PtCo surface on top of Co atom with an OCo distance of 2.24Å.•COCo angle is 142° and the COH angle is about…”
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The role of Ga in the acetylene adsorption on PdGa intermetallic by Sandoval, M., Bechthold, P., Orazi, V., González, E.A., Juan, A., Jasen, P.V.

“…[Display omitted] •Ga atoms on PdGa(110) surface interact with intermediates in the acetylene hydrogenation.•Metal atoms decrease their bonding for C2H2 on…”
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CO adsorption on PdGa(100), (111) and (1¯ 1¯ 1¯) surfaces: A DFT study by Bechthold, P., Ardhengi, J.S., Juan, A., González, E.A., Jasen, P.V.

“…•CO adsorption is top on Pd sites for all surfaces.•Our results agree with TDS peak at 210K for PdGa (1¯1¯1¯) attributed to CO-Pd bond.•Pd-CO bond is formed at…”
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Benzene adsorption on PtCo(111): A DFT study by Bechthold, P., Ardenghi, S., Schwindt, V. Cardoso, González, E.A., Jasen, P.V., Orazi, V., Pronsato, M.E., Juan, A.

“…•The most favorable site is a bridge CoCo with an adsorption energy of −0.37eV.•H-tilt angles for benzene are 17° one Pt center and 30° on a Co center.•The CC…”
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Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B) by Juan, J., Fernández-Werner, L., Bechthold, P., Jiménez, M.J., Jasen, P.V., Faccio, R., Gonzalez, E.A.

“…[Display omitted] •A more global electronic effect is observed in the A1 system after Li doping.•The intercalation of Li generates a small spin…”
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DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface by Juan, J., Orazi, V., Sandoval, M., Bechthold, P., Hernández-Laguna, A., Sainz-Díaz, C.I., González, E.A., Jenko, M., Jasen, P.V.

“…NiTi alloy has important properties such as shape-memory, super-plasticity, resistance, and biocompatibility, therefore is frequently used in biomedical…”
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Electronic structure and magnetism on FeSiAl alloy: A DFT study by Cardoso Schwindt, V., Sandoval, M., Ardenghi, J.S., Bechthold, P., González, E.A., Jasen, P.V.

“…Density functional theory (DFT) calculation has been performed to study the electronic structure and chemical bonding in FeSiAl alloy. These calculations are…”
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Electronic structure and soft magnetic properties of Se/FeSiAl (110) films by Schwindt, V. Cardoso, Ardenghi, J.S., Bechthold, P., Juan, A., Batic, B. Setina, Jenko, M., González, E.A., Jasen, P.V.

“…•Se adsorption is more stable at tetracoordinate hollow sites on the FeSiAl(110).•A higher coverage on preferential sites energies decrease from −5.28 to…”
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Selenium adsorption at different coverages on Fe(100) and Fe(111): A DFT study by Schwindt, V. Cardoso, Ardenghi, J.S., Bechthold, P., González, E.A., Jasen, P.V., Juan, A., Batic, B.S., Jenko, M.

“…•Selenium is adsorbed in a distorted bridge on the (111) surface.•In the case of (100) surface is adsorbed in a 4-fold hollow site.•The magnetic moment…”
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Hydrogen adsorption on PdGa(100), (111) and (1¯1¯1¯) surfaces: A DFT study by Bechthold, P., Ardenghi, J.S., Nagel, O., Juan, A., González, E.A., Jasen, P.V.

“…Hydrogen adsorption on PdGa intermetallic compound is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of…”
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DFT study of benzene and CO co-adsorption on PtCo(111) by Orazi, V., Ardenghi, J.S., Bechthold, P., Jasen, P.V., Pronsato, M.E., González, E.A.

“…•The most favorable site is a HCP site for benzene and CO top on Pt for the co-adsorption (−1.62eV).•CCOO tilt angles are similar both considered cases (4°5′…”
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Ab initio study of CO adsorption on PdGa(110) by Bechthold, P., Jasen, P.V., Ardenghi, J.S., González, E.A., Juan, A.

“…[Display omitted] ► The C–O and Pd–Pd OP decreases while a Pd–C bond is developed. ► No interaction with Ga is detected. ► CO adsorb atop on a Pd atom with a…”
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Density functional theory study of selenium adsorption on Fe(1 1 0) by González, E.A., Jasen, P.V., Sandoval, M., Bechthold, P., Juan, A., Batic, B. Setina, Jenko, Monika

“…► Using periodic DFT calculations we found that the most favourable adsorption sites of Se on Fe(1 1 0) is a long bridge site (at very low coverage) with a…”
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The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen by Gonzalez, E.A., Jasen, P.V., Luna, R., Bechthold, P., Juan, A., Brizuela, G.

“…The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional…”
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