First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23)

Song, Wei; Ma, Pengfei; Fu, Zhe; Wang, Jinlong; Zhang, Wei

doi:10.1007/s00214-019-2533-z

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2020

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“…The model adapted is analogous to the system adapted for Ni−Sn studies before . This outcome is in line with recent computations on larger nickel clusters doped with light atoms . Multiplicity of 7 was identified as the most stable spin state of the nanoparticle model Ni 13 .…”

Section: Resultssupporting

confidence: 82%

Tuning Nano‐Nickel Catalyst Hydrogenation Aptitude by On‐the‐Fly Zirconium Doping

et al. 2020

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The effect of nano‐Ni catalyst post‐synthetic Zr‐modification on hydrogenation reaction of 6‐methyl‐5‐hepten‐2‐one was investigated in a fixed bed continuous‐flow micro‐reactor to produce fine chemicals. The catalytic performance revealed that Zr‐doping achieved by surface organometallic chemistry approach modifies the natural aptitude of nickel to hydrogenate C=C bond, since the addition of small quantities of zirconium significantly increased the amount of unsaturated and saturated alcohols formed in 6‐methyl‐5‐hepten‐2‐one hydrogenation. Quantum chemical calculations revealed a stronger interaction between Zr←O=C that promotes the formation of C=C semihydrogenation product and enhances the probability of complete hydrogenation. The on‐the‐fly strategy presented herein enables for rapid optimization and understanding of catalytic processes.

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Section: Resultssupporting

confidence: 82%