| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Alling, Björn
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (50/50 displayed)
- 2024Suggesting the high-pressure route to metastable high entropy alloys with ultra-large lattice distortions
- 2023Effect of magnetic disorder on Cr interaction with 1/2 < 111 > screw dislocations in bcc ironcitations
- 2023First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc1-xTaXB2 solid solutionscitations
- 2023First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalystscitations
- 2022Investigation of Ti-1_x(Zr,Ta,V,W)(x)B-2 and A(l3)Ti(1_x)(Zr,V)(x) grain refiners in additively manufactured Al-2 wt%Cu alloys by a high throughput methodcitations
- 2022The effect of strain and pressure on the electron-phonon coupling and superconductivity in MgB2-Benchmark of theoretical methodologies and outlook for nanostructure designcitations
- 2022p-type behavior of CrN thin films via control of point defectscitations
- 2022Tetragonal distortion in magnetron sputtered bcc-W films with supersaturated carboncitations
- 2022p -type behavior of CrN thin films via control of point defectscitations
- 2021Data-driven analysis of the rotational energy landscapes of an organic cation in a substituted alloy perovskite
- 2021Experimental and theoretical evidence of charge transfer in multi-component alloys - how chemical interactions reduce atomic size mismatchcitations
- 2021Local atomic configuration approach to the nonmonotonic concentration dependence of magnetic properties of Ni(2)Mn(1+x)Z(1-x) (Z = In, Sn, Sb) Heusler alloyscitations
- 2021Coupling of lattice dynamics and configurational disorder in metal deficient Al1-delta B2 from first-principlescitations
- 2021Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealingcitations
- 2021Experimental and theoretical evidence of charge transfer in multi-component alloys : how chemical interactions reduce atomic size mismatchcitations
- 2020Interstitial carbon in bcc HfNbTiVZr high-entropy alloy from first principlescitations
- 2019Phase stability of three-dimensional bulk and two-dimensional monolayer As1-xSbx solid solutions from first principlescitations
- 2019Phase composition and transformations in magnetron-sputtered (Al,V)2O3 coatingscitations
- 2019Thermodynamic stability of hexagonal and rhombohedral boron nitride under chemical vapor deposition conditions from van der Waals corrected first principles calculationscitations
- 2018Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansioncitations
- 2018Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principlescitations
- 2018Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compoundscitations
- 2018Resolving the debated atomic structure of the metastable cubic SiNx tissue phase in nanocomposites with TiNcitations
- 2017Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiNcitations
- 2017Structural evolution in reactive RF magnetron sputtered (Cr,Zr)2O3 coatings during annealingcitations
- 2016Magnetically driven anisotropic structural changes in the atomic laminate Mn2GaCcitations
- 2016Transition-metal-nitride-based thin films as novel energy harvesting materialscitations
- 2016Theoretical and experimental study of metastable solid solutions and phase stability within the immiscible Ag-Mo binary systemcitations
- 2016Experimental and theoretical investigation of Cr 1-x Sc x N solid solutions for thermoelectricscitations
- 2016Structure and Bonding in Amorphous Cr1−xCx Nanocomposite Thin Films: X‐ray Absorption Spectra and First-Principles Calculationscitations
- 2016Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectricscitations
- 2015Dynamic and structural stability of cubic vanadium nitridecitations
- 2015Control of Ti1-xSixN nanostructure via tunable metal-ion momentum transfer during HIPIMS/DCMS co-depositioncitations
- 2014Nanostructuring and coherency strain in multicomponent hard coatingscitations
- 2014Metal to semiconductor transition and phase stability of Ti1-xMgxNy alloys investigated by first-principles calculationscitations
- 2014Effect of Al substitution on Ti, Al, and N adatom dynamics on TiN(001), (011), and (111) surfacescitations
- 2014First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaCcitations
- 2013Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutionscitations
- 2012First-principles study of the SiNx/TiN(001) interfacecitations
- 2012Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principlescitations
- 2011Phase Stability and Elasticity of TiAlNcitations
- 2011Improving thermal stability of hard coating films via a concept of multicomponent alloyingcitations
- 2010Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSbcitations
- 2010Effects of volume mismatch and electronic structure on the decomposition of ScAlN and TiAlN solid solutionscitations
- 2010Phase stability of Ti2AlC upon oxygen incorporation: A first-principles investigationcitations
- 2010Theory of the ferromagnetism in Ti1-xCrxN solid solutionscitations
- 2009A theoretical study of disorder and decomposition in multinary nitrides hard coatings materials
- 2008Metastability of fcc-related Si-N phasescitations
- 2008Structure and thermal stability of arc evaporated (Ti0.33Al0.67)1 − xSixN thin filmscitations
- 2007Comparison of thermodynamic properties of cubic Cr 1-x Al x N and Ti 1-x Al x N from first-principles calculationscitations
Places of action
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article
First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalysts
Abstract
<jats:title>Abstract</jats:title><jats:p>The water‐gas shift reaction (WGSR) is employed in industry to obtain high‐purity H<jats:sub>2</jats:sub> from syngas, where H<jats:sub>2</jats:sub>O adsorption is an important step that controls H<jats:sub>2</jats:sub>O dissociation in WGSR. Therefore, exploring catalysts exhibiting strong H<jats:sub>2</jats:sub>O adsorption energy (<jats:italic>E</jats:italic><jats:sub>ads</jats:sub>) is crucial. Also, high‐entropy alloys (HEA) are promising materials utilized as catalysts, including in WGSR. The PtPd‐based HEA catalysts are explored via density functional theory (DFT) and Gaussian process regression. The input features are based on the microstructure data and electronic properties: d‐band center (<jats:italic>ε</jats:italic><jats:sub>d</jats:sub>) and Bader net atomic charge (<jats:italic>δ</jats:italic>). The DFT calculation reveals that the <jats:italic>ε</jats:italic><jats:sub>d</jats:sub> and <jats:italic>δ</jats:italic> of each active site of all HEA surfaces are broadly scattered, indicating that the electronic properties of each atom on HEA are non‐uniform and influenced by neighboring atoms. The strong H<jats:sub>2</jats:sub>O‐active‐site interaction determined by a highly negative <jats:italic>E</jats:italic><jats:sub>ads</jats:sub> is used as a criterion to explore good PtPd‐based WGSR catalyst candidates. As a result, the potential candidates are found to have Co, Ru, and Fe as an H<jats:sub>2</jats:sub>O adsorption site with Ag as a neighboring atom, that is, PtPdRhAgCo, PtPdRuAgCo, PtPdRhAgFe, and PtPdRuAgFe.</jats:p>