Unveiling the mechanism of high-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni<sub>3</sub>C: <i>ab initio</i> calculations

Hu, Fuyun; Peng, Jiahe; Xie, Wei; Li, Neng

doi:10.1039/d1ra07448b

Cited by 2 publications

(1 citation statement)

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“…DFT calculations were performed to gain additional insight into the interaction between H 2 and the nano-Ni 3 C surface (Supporting Information). Based on previous reports, [47,48] the present study adopted a C-terminated (C-rich Ni 3 C(113)) model surface (Figure S12). The adsorption of H by C-rich Ni 3 C(113) occurs at tri-coordinate C exposed on the model surface; adsorption onto the on-top site is the most stable, with an adsorption energy (E ad ) of À 1.01 eV (Figure 5a).…”

Section: Elucidation Of the High Catalytic Performance Of Nano-ni 3 C...mentioning

confidence: 99%

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Yamaguchi,

Kiyohira,

Tada

et al. 2024

Chemistry A European J

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Despite its unique physicochemical properties, the catalytic application of nickel carbide (Ni3C) in organic synthesis is rare. In this study, we report well‐defined nanocrystalline Ni3C (nano‐Ni3C) as a highly active catalyst for the selective hydrogenation of nitriles to primary amines. The activity of the aluminum‐oxide‐supported nano‐Ni3C (nano‐Ni3C/Al2O3) catalyst surpasses that of Ni nanoparticles. Various aromatic and aliphatic nitriles and dinitriles were successfully converted to the corresponding primary amines under mild conditions (1 bar H2 pressure). Furthermore, the nano‐Ni3C/Al2O3 catalyst was reusable and applicable to gram‐scale experiments. Density functional theory calculations suggest the formation of polar hydrogen species on the nano‐Ni3C surface, which were attributed to the high activity of nano‐Ni3C towards nitrile hydrogenation. This study demonstrates the utility of metal carbides as a new class of catalysts for liquid‐phase organic reactions.

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Section: Elucidation Of the High Catalytic Performance Of Nano-ni 3 C...mentioning

confidence: 99%

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Yamaguchi,

Kiyohira,

Tada

et al. 2024

Chemistry A European J

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show abstract

Structure and nanophase evolution of single-crystalline Ni carbide nanoparticles

Ahn,

Kim,

Huh

et al. 2024

Ceramics International

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Unveiling the mechanism of high-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni₃C: ab initio calculations

Abstract: High-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni3C.

Cited by 2 publications

References 38 publications

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Structure and nanophase evolution of single-crystalline Ni carbide nanoparticles

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Unveiling the mechanism of high-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni3C: ab initio calculations

Abstract: High-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni3C.

Cited by 2 publications

References 38 publications

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Structure and nanophase evolution of single-crystalline Ni carbide nanoparticles

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Product

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Unveiling the mechanism of high-performance hydrogen evolution reaction on noble-metal-free (113)-faceted Ni₃C: ab initio calculations