| 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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Praserthdam, Supareak
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2024Strategic Design and Insights into Lanthanum and Strontium Perovskite Oxides for Oxygen Reduction and Oxygen Evolution Reactionscitations
- 2023The Underlying Catalytic Role of Oxygen Vacancies in Fatty Acid Methyl Esters Ketonization over TiOx Catalystscitations
- 2023First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalystscitations
- 2023Antimicrobial properties dependence on the composition and architecture of copper-alumina coatings prepared by plasma electrolytic oxidation (PEO)citations
- 2022Simple, controllable and environmentally friendly synthesis of FeCoNiCuZn-based high-entropy alloy (HEA) catalysts, and their surface dynamics during nitrobenzene hydrogenationcitations
- 2021The implementation of graphene-based aerogel in the field of supercapacitorcitations
- 2021The implementation of graphene-based aerogel in the field of supercapacitorcitations
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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>