Topic
Transition metal
About: Transition metal is a research topic. Over the lifetime, 29832 publications have been published within this topic receiving 782286 citations. The topic is also known as: transition element.
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TL;DR: In this article, it was shown that quantum confinement in layered d-electron dichalcogenides results in tuning the electronic structure at the nanoscale, and the properties of related TmS2 nanolayers (Tm = W, Nb, Re) were studied.
Abstract: Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its size to a monolayer, MoS2 undergoes a transition to the direct band semiconductor. We support this experimental observation by first principles calculations and show that quantum confinement in layered d-electron dichalcogenides results in tuning the electronic structure at the nanoscale. We further studied the properties of related TmS2 nanolayers (Tm = W, Nb, Re) and show that the isotopological WS2 exhibits similar electronic properties, while NbS2 and ReS2 remain metallic independent on size.
1,532 citations
1,516 citations
TL;DR: In this article, surface-doped Pt3Ni octahedra supported on carbon with transition metals, termed M•Pt3Ni/C, where M is vanadium, chromium, manganese, iron, cobalt, molybdenum (Mo), tungsten, or rhenium.
Abstract: Bimetallic platinum-nickel (Pt-Ni) nanostructures represent an emerging class of electrocatalysts for oxygen reduction reaction (ORR) in fuel cells, but practical applications have been limited by catalytic activity and durability. We surface-doped Pt3Ni octahedra supported on carbon with transition metals, termed M‐Pt3Ni/C, where M is vanadium, chromium, manganese, iron, cobalt, molybdenum (Mo), tungsten, or rhenium. The Mo‐Pt3Ni/C showed the best ORR performance, with a specific activity of 10.3 mA/cm2 and mass activity of 6.98 A/mgPt, which are 81- and 73‐fold enhancements compared with the commercial Pt/C catalyst (0.127 mA/cm2 and 0.096 A/mgPt). Theoretical calculations suggest that Mo prefers subsurface positions near the particle edges in vacuum and surface vertex/edge sites in oxidizing conditions, where it enhances both the performance and the stability of the Pt3Ni catalyst.
1,499 citations
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Abstract: We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.
1,449 citations
TL;DR: In this paper, the structural, electronic and chemisorptive properties of ultrathin metal films on clean and well-defined oxide surfaces have been characterized using a variety of surface science techniques.
1,435 citations