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Front Cover: On‐line Optimization of Integrated Carbon Capture and Conversion Process via the Ratings Concept: A Combined DFT and Microkinetic Modeling Approach (ChemCatChem 10/2023).
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- ChemCatChem, 2023, v. 15, n. 10, p. 1, doi. 10.1002/cctc.202300546
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On‐line Optimization of Integrated Carbon Capture and Conversion Process via the Ratings Concept: A Combined DFT and Microkinetic Modeling Approach.
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- ChemCatChem, 2023, v. 15, n. 10, p. 1, doi. 10.1002/cctc.202201607
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First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries.
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- Advanced Theory & Simulations, 2024, v. 7, n. 6, p. 1, doi. 10.1002/adts.202301235
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How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study (Adv. Theory Simul. 1/2024).
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- Advanced Theory & Simulations, 2024, v. 7, n. 1, p. 1, doi. 10.1002/adts.202470003
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How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study.
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- Advanced Theory & Simulations, 2024, v. 7, n. 1, p. 1, doi. 10.1002/adts.202300616
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First‐Principles Active‐Site Model Design for High‐Entropy‐Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties (Adv. Theory Simul. 11/2023).
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- Advanced Theory & Simulations, 2023, v. 6, n. 11, p. 1, doi. 10.1002/adts.202370026
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First‐Principles Active‐Site Model Design for High‐Entropy‐Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties.
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- Advanced Theory & Simulations, 2023, v. 6, n. 11, p. 1, doi. 10.1002/adts.202300327
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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 (Adv. Theory Simul. 4/2023).
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- Advanced Theory & Simulations, 2023, v. 6, n. 4, p. 1, doi. 10.1002/adts.202370008
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First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalysts.
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- Advanced Theory & Simulations, 2023, v. 6, n. 4, p. 1, doi. 10.1002/adts.202200926
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- Article
The Underlying Catalytic Role of Oxygen Vacancies in Fatty Acid Methyl Esters Ketonization over TiO<sub>x</sub> Catalysts.
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- ChemSusChem, 2024, v. 17, n. 2, p. 1, doi. 10.1002/cssc.202301033
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A computational-experimental investigation on high ethylene selectivity in ethanol dehydration reaction found on WOx/ZrO2-activated carbon bi-support systems.
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- Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-56373-3
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Deactivating and Non-Deactivating Coking Found on Ni-Based Catalysts during Combined Steam-Dry Reforming of Methane.
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- Topics in Catalysis, 2021, v. 64, n. 5/6, p. 357, doi. 10.1007/s11244-021-01413-4
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Enhancing the Thermoelectric Performance of Self-Defect TiNiSn: A First-Principles Calculation.
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- Journal of Electronic Materials, 2018, v. 47, n. 12, p. 7456, doi. 10.1007/s11664-018-6686-7
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Experimental and computational investigation on underlying factors promoting high coke resistance in NiCo bimetallic catalysts during dry reforming of methane.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-020-80287-0
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- Article
Experimental and computational study on roles of WOx promoting strong metal support promoter interaction in Pt catalysts during glycerol hydrogenolysis.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-020-79764-3
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- Article
Performance controlled via surface oxygen-vacancy in Ti-based oxide catalyst during methyl oleate epoxidation.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-76094-2
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High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-21209-0
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On a high photocatalytic activity of high-noble alloys Au–Ag/TiO<sub>2</sub> catalysts during oxygen evolution reaction of water oxidation.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-06608-7
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- Article
Strategic Design and Insights into Lanthanum and Strontium Perovskite Oxides for Oxygen Reduction and Oxygen Evolution Reactions (Small 19/2024).
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- Small, 2024, v. 20, n. 19, p. 1, doi. 10.1002/smll.202470144
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Strategic Design and Insights into Lanthanum and Strontium Perovskite Oxides for Oxygen Reduction and Oxygen Evolution Reactions.
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- Small, 2024, v. 20, n. 19, p. 1, doi. 10.1002/smll.202308443
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