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Open AccessHigh-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys
This work introduced the high-throughput phase prediction of PtPd-based high-entropy alloys via the algorithm based on a combined Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) and artificia...
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Article
Open AccessOn a high photocatalytic activity of high-noble alloys Au–Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation
The analysis via density functional theory was employed to understand high photocatalytic activity found on the Au–Ag high-noble alloys catalysts supported on rutile TiO2 during the oxygen evolution of water oxid...
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Article
Open AccessIdentification of extremely hard coke generation by low-temperature reaction on tungsten catalysts via Operando and in situ techniques
The coke formation in the catalytic system mainly cause to the catalyst deactivate resulting the dramatic decreasing of the catalyst performance then the catalyst regeneration was required. In this study, addi...
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Article
Open AccessExperimental and computational investigation on underlying factors promoting high coke resistance in NiCo bimetallic catalysts during dry reforming of methane
Global warming remains one of the greatest challenges. One of the most prominent solutions is to close the carbon cycle by utilizing the greenhouse gas: CO2, and CH4, as a feedstock via the dry reforming of metha...
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Article
Open AccessExperimental and computational study on roles of WOx promoting strong metal support promoter interaction in Pt catalysts during glycerol hydrogenolysis
Biodiesel is of high interest due to increased demand for energy with the concern regarding more sustainable production processes. However, an inevitable by-product is glycerol. Hence, the conversion of this b...
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Article
Open AccessPerformance controlled via surface oxygen-vacancy in Ti-based oxide catalyst during methyl oleate epoxidation
The catalytic performance with high conversion and high selectivity of Ti-based oxide catalysts have been widely investigated. Besides, stability, which is an essential parameter in the industrial process, lac...
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Article
Open AccessA computational-experimental investigation on high ethylene selectivity in ethanol dehydration reaction found on WOx/ZrO2-activated carbon bi-support systems
The high ethylene selectivity exhibited on the zirconia-activated-carbon bi-support catalyst is investigated by experiment and density functional theory–based (DFT) analysis. This bi-support catalyst systems p...
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Article
Open AccessAnnealing induced a well-ordered single crystal δ-MnO2 and its electrochemical performance in zinc-ion battery
Herein, the formation and electrochemical performance of a novel binder-free turbostratic stacked/ well-ordered stacked δ-MnO2-carbon fiber composite cathodes in deep eutectic solvent (DES) based zinc-ion battery...
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Article
Open AccessThe Influence of Dimethyl Sulfoxide as Electrolyte Additive on Anodic Dissolution of Alkaline Zinc-Air Flow Battery
The present work describes the effects of dimethyl sulfoxide (DMSO) in KOH aqueous electrolyte on the performance of a zinc-air flow battery. Aqueous electrolytes containing 7 M KOH and (0 to 20)% v/v DMSO wer...