Single Metal Atoms Anchored in Two‐Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications
Sign Up to like & getrecommendations! Published in 2018 at "ChemCatChem"
DOI: 10.1002/cctc.201800447
Abstract: Single metal atoms doped in two‐dimensional materials have attracted particular attention for various catalytic reactions, due to their unique properties beyond metal catalysts. Herein we present density functional theory (DFT) calculations to study a wide… read more here.
Keywords: fuel cell; two dimensional; metal; single metal ... See more keywords
Modulating the electronic and magnetic properties of the marcasite FeS2 via transition metal atoms doping
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Science: Materials in Electronics"
DOI: 10.1007/s10854-019-00887-z
Abstract: First-principles calculations are used to investigate the electronic and magnetic properties of substitutional doping of transition metal (TM) atoms (V, Cr, Mn, Co, Ni, Cu and Zn) on marcasite FeS2 (m-FeS2). It is energetically favorable… read more here.
Keywords: transition metal; magnetic properties; doped compound; compound ... See more keywords
A supported Pd-Cu/Al2O3 membrane from solvated metal atoms for hydrogen separation/purification
Sign Up to like & getrecommendations! Published in 2019 at "Fuel Processing Technology"
DOI: 10.1016/j.fuproc.2019.106141
Abstract: Abstract H 2 utilization as a green energy carrier involved a growing interest towards inorganic H 2 permeable membranes, useful for its separation and purification. On this regard, Pd resulted to be the dominant membrane… read more here.
Keywords: metal atoms; solvated metal; membrane; separation purification ... See more keywords
Search for magnetism in transition metal atoms doped tetragonal graphene: A DFT approach
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2017.06.016
Abstract: Abstract The discovery of different two-dimensional (2D) materials both theoretically and experimentally, can change the scenario of the current electronic industry because of their intriguing properties. Among the 2D materials, the first one which was… read more here.
Keywords: atoms doped; dft; transition metal; metal atoms ... See more keywords
Structural, electronic and magnetic properties of Fe20Cr6Mn6 austenitic alloys with interstitial carbon and nitrogen atoms from density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2020.166663
Abstract: Abstract Based on a 32-atom supercell system, the structural, electronic and magnetic properties of Fe20Cr6Mn6 alloys are calculated and analyzed using first-principles calculations. The effects of interstitial atoms (N and C) on the properties of… read more here.
Keywords: properties fe20cr6mn6; structural electronic; magnetic properties; fe20cr6mn6 alloys ... See more keywords
Effect of 3d transition metal atoms in SrO to predict half-metallic ferromagnetism: A first principles study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2020.166829
Abstract: Abstract Full potential linearized augmented plane wave method is used to study the structural, electronic, magnetic and elastic properties of SrO doped with d-block atoms titanium and cupper using DFT technique. Ti0.125Sr0.875O and Cu0.125Sr0.875O super… read more here.
Keywords: half metallic; metallic ferromagnetism; transition metal; metal atoms ... See more keywords
Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2021.109972
Abstract: Abstract Density functional theory (DFT) calculations have been performed for the single and multi-alkaline earth metal atoms doped C24 fullerene. All possible orientations have been optimized with different spin states to achieve the most stable… read more here.
Keywords: metal; earth metal; metal atoms; c24 ... See more keywords
Open spin levels effect in the localized states on nanosilicon doped with oxygen under the magnetic moment of metal atoms
Sign Up to like & getrecommendations! Published in 2019 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.10.047
Abstract: Abstract Magnetism in a non-magnetic material by manipulating its structure at the nanoscale is created, where many structural impurities and their defects have unpaired spins to create a magnetically ordered state. The magnetic properties of… read more here.
Keywords: metal; magnetic moment; effect localized; spin ... See more keywords
Modulating the electronic structures and sensing properties of metal and non-metal atoms modified graphene sheets
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2019.03.019
Abstract: Abstract This study is to explore different graphene supports effect on the stability of metal atoms and their adsorption characters of gas molecules by using the density functional theory (DFT) calculations. Based on the divacancy… read more here.
Keywords: gas; graphene; 555 777; metal atoms ... See more keywords
Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation
Sign Up to like & getrecommendations! Published in 2021 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2021.109457
Abstract: Abstract Bi-alkali metal atoms (Li2, Na2, K2) doped Al12N12 nanocages with remarkable stability are achieved for the first-time using density functional theory. Bi-alkali doping is a highly efficient technique to bring high stability as compared… read more here.
Keywords: alkali metal; al12n12 nanocage; metal atoms; stability ... See more keywords
Magnetic properties of SnSe monolayer doped by transition-metal atoms: A first-principle calculation
Sign Up to like & getrecommendations! Published in 2020 at "Results in physics"
DOI: 10.1016/j.rinp.2020.103126
Abstract: Abstract Using the first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = Co, Cu, Mn, Fe, and Ni) atoms substitutional doping of SnSe monolayer. Magnetism is observed for Co,… read more here.
Keywords: snse monolayer; magnetic properties; transition metal; metal atoms ... See more keywords