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Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component of the electrolyte…

Materials Science · Physics 2012-09-18 Kevin Leung

Five bimetallic electrocatalysts (ECs) including a carbon nitride (CN) support are synthesised through the pyrolysis of a solid precursor obtained through sol-gel and gel-plastic processes. The resulting ECs are characterised through…

Chemical Physics · Physics 2018-05-23 Stefano Diodati , Enrico Negro , Keti Vezzu' Vito Di Noto , Silvia Gross

The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…

Materials Science · Physics 2015-06-17 Yifei Yu , Shengyang Huang , Yanpeng Li , Stephan Steinmann , Weitao Yang , Linyou Cao

In the mixed-valence manganites, a near-infrared laser typically melts the orbital and spin order simultaneously, corresponding to the photoinduced $d^{1}d^{0}$ $\xrightarrow{}$ $d^{0}d^{1}$ excitations in the Mott-Hubbard bands of…

Birnessite was synthetized through redox reaction by mixing MnO4-, Mn2+ and OH- solutions. The Mn(VII): Mn(II) ratio of 0.33 was chosen and three methods were used consisting in a quick mixing under vigorous stirring of two of the three…

Materials Science · Physics 2022-06-24 Hella Boumaiza , Romain Coustel , Ghouti Medjahdi , Christian Ruby , Latifa Bergaoui

Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…

Two-dimensional manganese oxide layers have been grown on Pd(100) and have been characterized by scanning tunnelling microscopy (STM), low-energy electron diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The complex surface…

Materials Science · Physics 2009-11-13 F. Li , G. Parteder , F. Allegretti , C. Franchini , R. Podloucky , S. Surnev , F. P. Netzer

Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…

Materials Science · Physics 2026-04-09 G. Marković , M. Fedorov , M. Sokića , K. Frydrych , F. J. Dominguez-Gutierrez

Janus type Water-Splitting Catalysts have attracted highest attention as a tool of choice for solar to fuel conversion. AISI Ni 42 steel was upon harsh anodization converted in a bifunctional electrocatalyst. Oxygen evolution reaction-…

Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…

Plasma Physics · Physics 2025-11-17 Sophia Gershman , Mikhail N. Shneider , Yevgeny Raitses

MnAs has been grown by means of MBE on the GaN(0001)-(1x1) surface. Two options of initiating the crystal growth were applied: (a) a regular MBE procedure (manganese and arsenic were delivered simultaneously) and (b) subsequent deposition…

Materials Science · Physics 2009-11-13 I. A. Kowalik , B. J. Kowalski , R. J. Iwanowski , K. Kopalko , E. Łusakowska , M. Sawicki

We report a first-principles study of defect thermodynamics and transport in spinel-type lithium manganese oxide LiMn$_2$O$_4$, an important lithium-ion battery electrode material, using density-functional theory and the…

Materials Science · Physics 2014-12-18 Khang Hoang

The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated…

Materials Science · Physics 2023-07-14 Ashok Singh , Srimanta Pakhira

The synthesis of ternary nitrides is uniquely difficult, in large part because elemental N$_2$ is relatively inert. However, lithium reacts readily with other metals and N$_2$, making Li-M-N the most numerous sub-set of ternary nitrides.…

Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…

This study evaluates the dissolution of the supported electrocatalysts Pd/C, PdSn/C, PdNb/C, and PdFe3O4/C during ethanol oxidation reaction for ADLFC applications. A scanning flow cell (SFC) coupled to an inductively coupled mass…

A combination of high-resolution x-ray diffraction and a new technique of x-ray standing wave uorescence at grazing incidence is employed to study the structure of (Ga,Mn)As diluted magnetic semiconductor and its changes during post-growth…

Materials Science · Physics 2009-11-11 V. Holy , Z. Matej , O. Pacherova , V. Novak , M. Cukr , K. Olejnik , T. Jungwirth

The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.

Chemical Physics · Physics 2023-11-27 Tomoaki Kumeda , Laura Laverdure , Karoliina Honkala , Marko M. Melander , Ken Sakaushi

Structure and morphology play a crucial role in enhancing the biomimetic oxidase activity of nanozymes. In this study, a facile \emph{in situ} chemical oxidation strategy was employed to synthesize MOF-derived MnO$_x$, utilizing the…

Mesoscale and Nanoscale Physics · Physics 2025-12-22 Udisha Duhan , Arnab Pan , Ritesh Dubey , Samar Layek , Sushil Kumar , Tapas Goswami

Electrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as promising candidates for NO3RR, the structure-activity…

Chemical Physics · Physics 2026-04-21 Qiuling Jiang , Mingyao Gu , Tianyi Wang , Fangzhou Liu , Xin Yang , Di Zhang , Zhijian Wu , Ying Wang , Li Wei , Hao Li
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