Search Results - "Krajci, M."

Selective semi-hydrogenation of acetylene: Atomistic scenario for reactions on the polar threefold surfaces of GaPd by Krajčí, M., Hafner, J.

“…[Display omitted] •Semi-hydrogenation of acetylene catalyzed by 3-fold surfaces of GaPd is investigated.•Atomistic scenarios for multi-step hydrogenation…”
Get full text

Synthetically Tuned Pd-Based Intermetallic Compounds and their Structural Influence on the O 2 Dissociation in Benzylamine Oxidation by Marakatti, Vijaykumar S., Sarma, Saurav Ch, Sarkar, Shreya, Krajčí, M., Gaigneaux, Eric M, Peter, Sebastian C.

Get full text

Bulk electronic structure of Zn-Mg-Y and Zn-Mg-Dy icosahedral quasicrystals by Nayak, J., Maniraj, M., Gloskovskii, A., Krajčí, M., Sebastian, S., Fisher, I. R., Horn, K., Barman, S. R.

Get full text

Prediction of stable insulating intermetallic compounds by Mihalkovič, M., Krajčí, M., Widom, M.

“…We explore the stability of structures exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band…”
Get full text

Topologically induced semiconductivity in icosahedral Al-Pd-Re and its approximants by Krajčí, M., Hafner, J.

Get full text

Magnetism at surfaces and defects in icosahedral Al-Pd-Mn quasicrystals by Krajčí, M., Hafner, J.

Get full text

Structure, stability, and electronic properties of the i-AlPdMn quasicrystalline surface by KRAJCI, M, HAFNER, J

Get full text

Magnetism and chemical ordering in icosahedral Al-Pd-Mn quasicrystal by Krajčí, M., Hafner, J.

Get full text

Theory of quasicrystal surfaces: Probing the chemical reactivity by atomic and molecular adsorption by Krajčí, M., Hafner, J.

“…The adsorption of oxygen and carbon atoms and of carbon monoxide molecules on a fivefold surface of icosahedral Al–Pd–Mn quasicrystals has been investigated…”
Get full text

Surface vacancies at the fivefold icosahedral Al-Pd-Mn quasicrystal surface: A comparison of ab initio calculated and experimental STM images by Krajčí, M., Hafner, J., Ledieu, J., McGrath, R.

Get full text

The (210) surface of intermetallic B20 compound GaPd as a selective hydrogenation catalyst: A DFT study by Krajčı´, M., Hafner, J.

“…Atomistic scenario of hydrogenation of acetylene to ethylene on the (210)-surface of GaPd. The reaction center is a triangular configuration of two Ga and one…”
Get full text

Ab initio study of the surface of a decagonal Al-Co-Ni quasicrystal by Krajčí, M., Hafner, J., Mihalkovič, M.

Get full text

Interatomic bonds and the tensile anisotropy of trialuminides in the elastic limit: a density functional study for Al 3 (Sc, Ti, V, Cr) by Jahnátek, M., Krajčí, M., Hafner, J.

Get full text

Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity by Krajčí, M, Hafner, J

“…Ab-initio density-functional calculations have been used to investigate the structure and stability of the (010) surfaces of the intermetallic compound GaPd2…”
Get full text

Ross and Ross–Konno procedure in children and adolescents: mid-term results by Hraska, V., Krajci, M., Haun, Ch, Ntalakoura, K., Razek, V., Lacour-Gayet, F., Weil, J., Reichenspurner, H.

“…Objectives: The aim of the study was to analyze mid-term results of aortic root replacement with pulmonary autograft in children and adolescents in two…”
Get full text

Intermetallic Compound AlPd As a Selective Hydrogenation Catalyst: A DFT Study by Krajčí, M, Hafner, J

“…Recently, it has been demonstrated that intermetallic compounds composed of Pd and Ga or Co and Al provide excellent selectivity for the hydrogenation of…”
Get full text

Understanding the selectivity of methanol steam reforming on the (111) surfaces of NiZn, PdZn and PtZn: Insights from DFT by Krajčí, M., Tsai, A.-P., Hafner, J.

“…[Display omitted] •CO2/CO selectivity of methanol steam reforming process is investigated.•Using DFT catalytic reactions on NiZn, PdZn and PtZn surfaces are…”
Get full text

Surfaces of intermetallic compounds: An ab initio DFT study for B20-type AlPd by Krajčí, M., Hafner, J.

“…The low-index surfaces of the AlPd compound crystallizing in the B20 (FeSi-type) structure have been investigated using ab initio density functional methods…”
Get full text

Covalent bonding and semiconducting bandgap formation in Al–transition-metal quasicrystalline approximants by Krajčı́, M., Hafner, J.

“…We demonstrate that in some quasiperiodic transition-metal aluminides a special bonding between the Al(s,p) and transition-metal (TM) d-orbitals is responsible…”
Get full text

Alkaline-earth metal monolayers on 5-fold i-Al-Pd-Mn surface: Influence of adatom size on quasiperiodic ordering by Krajčí, M., Hafner, J.

“…The structure and stability of a quasiperiodic alkaline-earth metal monolayer formed on a five-fold surface of an icosahedral Al-Pd-Mn quasicrystal have been…”
Get full text