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Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional

npj Computational Materials 2018年第1期4卷 162-170页

作者： Arup Chakraborty Mudit Dixit doron aurbach Dan T.Major Department of Chemistry Bar-Ilan UniversityRamat-Gan 52900Israel

Layered lithium intercalating transition metal oxides are promising cathode materials for Li-ion ***,we scrutinize the recently developed strongly constrained and appropriately normed(SCAN)density functional method to study structural,magnetic,and electrochemical properties of prototype cathode materials LiNiO_(2),LiCoO_(2),and LiMnO_(2) at different Li-intercalation *** show that SCAN outperforms earlier popular functional combinations,providing results in considerably better agreement with experiment without the use of Hubbard parameters,and dispersion corrections are found to have a small *** particular,SCAN fares better than Perdew–Burke–Ernzerhof(PBE)functional for the prediction of band-gaps and absolute voltages,better than PBE+U for the electronic density of states and voltage profiles,and better than both PBE and PBE+U for electron densities and in operando lattice *** overall better performance of SCAN may be ascribed to improved treatment of localized states and a better description of short-range dispersion interactions.

关键词： dispersion properties correction

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Liquid marbles containing petroleum and their properties

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Petroleum Science 2015年第2期12卷 340-344页

作者： Edward Bormashenko Roman Pogreb Revital Balter Hadas Aharoni doron aurbach Vladimir Strelnikov Physics Faculty Ariel University Department of Chemical Engineering and Biotechnology Ariel University Department of Chemistry Bar-llan University Institute of Technical Chemistry of Ural Division of Russian Academy of Science

Liquid marbles （non-stick droplets） containing crude petroleum are reported. Liquid marbles were ob- tained by use of fluorinated decyl polyhedral oligomeric silsequioxane （FD-POSS） powder. Marbles containing crude petroleum remained stable on a broad diversity of solid and liquid supports. The effective surface tension of marbles filled with petroleum was established. The mechanism of friction of the marbles is discussed. Actuation of liquid marbles containing crude petroleum with an electric field is presented.

关键词： Liquid marbles Crude petroleum FrictionLow energy oil transportation, effective surface tension -Electrical actuation

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Magnesium alloys as alternative anode materials for rechargeable magnesium-ion batteries:Review on the alloying phase and reaction mechanisms

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Journal of Magnesium and Alloys 2024年第9期12卷 3476-3490页

作者： Dedy Setiawan Hyeonjun Lee Jangwook Pyun Amey Nimkar Netanel Shpigel Daniel Sharon Seung-Tae Hong doron aurbach Munseok S.Chae Department of Energy Science and Engineering DGIST(Daegu Gyeongbuk Institute of Science and Technology)Daegu 42988Republic of Korea Research Center for Energy and Environmental Materials(GREEN) National Institute for Materials Science(NIMS)1-1 NamikiTsukubaIbarakiJapan Department of Nanotechnology Engineering Pukyong National UniversityBusan 48513Republic of Korea Department of Chemistry and BINA-BIU Centre for Nanotechnology and Advanced Materials Bar Ilan UniversityRamat Gan 5290002Israel Department of Chemical Sciences Ariel UniversityAriel 40700Israel Institute of Chemistry The Hebrew University of Jerusalem9190401JerusalemIsrael Department of Chemistry and Chemical Biology University of New MexicoAlbuquerqueNew Mexico 87131United States

Magnesium-ion batteries(MIBs)are promising candidates for lithium-ion batteries because of their abundance,non-toxicity,and favorable electrochemical *** review explores the reaction mechanisms and electrochemical characteristics of Mg-alloy anode *** Mg metal anodes provide high volumetric capacity and dendrite-free electrodeposition,their practical application is hindered by challenges such as sluggish Mg^(2+)ion diffusion and electrolyte ***-type anodes that incorporate groups XIII,XIV,and XV elements have the potential to overcome these *** review various Mg alloys,emphasizing their alloying/dealloying reaction mechanisms,their theoretical capacities,and the practical aspects of ***,we discuss the influence of the electrolyte composition on the reversibility and efficiency of these alloy *** is placed on overcoming current limitations through innovative materials and structural *** review concludes with perspectives on future research directions aimed at enhancing the performance and commercial viability of Mg alloy anodes and contributing to the development of high-capacity,safe,and cost-effective energy storage systems.

关键词： Magnesium-ion battery Anode materials Magnesium alloy Electrochemical alloying

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