Single non-noble metal atom doped C<sub>2</sub>N catalysts for chemoselective hydrogenation of 3-nitrostyrene

Huang, Huaquan; Jian, Changping; Zhu, Yijia; Guo, Rou; Chen, Xujian; Wang, Fangfang; Chen, De-Li; Zhang, Fu‐Min; Zhu, Weidong

doi:10.1039/d1cp03858c

Phys. Chem. Chem. Phys.

2021

DOI: 10.1039/d1cp03858c

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Single non-noble metal atom doped C₂N catalysts for chemoselective hydrogenation of 3-nitrostyrene

Huaquan Huang

Changping Jian

Yijia Zhu

et al.

Abstract: Improving the reaction selectivity and activity for challenging substrates such as nitroaromatics bearing two reducible functional groups is important in industry yet remains a great challenge using traditional metal nanoparticle...

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Cited by 4 publications

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The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

Zhang,

Jian,

Wang

et al. 2024

ChemPhysChem

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The burgeoning field of frustrated Lewis pair (FLP) heterogeneous catalysts has garnered significant interest in recent years, primarily due to their inherent ability to activate H‐source molecules, such as H2, thereby facilitating hydrogenation reactions. However, the application of single metal atom catalysts incorporating FLP sites has been relatively under‐explored. In this study, non‐precious transition metal atoms were anchored onto a C2N framework with an intrinsic cavity and a defective N‐C sheet. Theoretical calculations substantiated energy barriers as low as 0.10 eV for isopropanol activation, thereby positioning these catalysts as highly promising candidates for catalytic transfer hydrogenation of furfural. Electronic structure analyses revealed that the H‐O bond breakage in isopropanol molecules was significantly facilitated by the presence of FLP sites within the catalysts. Notably, both Ni‐C2N and Ni‐N6‐C demonstrated exceptional potential as selective catalysts for the hydrogenation of furfural into furfuryl alcohol, exhibiting remarkably low barriers of only 0.65‐0.72 eV for the rate‐determining steps, which are notably lower than those observed in many traditional catalysts. Theoretical investigations strongly imply that the construction of single atom catalysts with FLP sites could significantly enhance the activity and selectivity for hydrogenation reactions, thus stimulating the experimental synthesis of such catalysts.

show abstract

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

Zhang,

Jian,

Wang

et al. 2024

ChemPhysChem

View full text Add to dashboard Cite

show abstract

Theoretical evidence on pyridinic nitrogen in N, S-coordinated Co single atom catalyst as dominant active site promoting H2 cleavage, H diffusion, and hydrogenation activity

Lv,

Xue,

Zhang

et al. 2024

Journal of Catalysis

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Theoretical Insights on the Synergistic Effect of Dual Metal Sites Supported on MgO(100) Promoting the Hydrogenation Reaction

Xue,

Wang,

Chen

et al. 2024

J. Phys. Chem. C

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Single non-noble metal atom doped C₂N catalysts for chemoselective hydrogenation of 3-nitrostyrene

Abstract: Improving the reaction selectivity and activity for challenging substrates such as nitroaromatics bearing two reducible functional groups is important in industry yet remains a great challenge using traditional metal nanoparticle...

Cited by 4 publications

References 64 publications

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

Theoretical evidence on pyridinic nitrogen in N, S-coordinated Co single atom catalyst as dominant active site promoting H2 cleavage, H diffusion, and hydrogenation activity

Theoretical Insights on the Synergistic Effect of Dual Metal Sites Supported on MgO(100) Promoting the Hydrogenation Reaction

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Single non-noble metal atom doped C2N catalysts for chemoselective hydrogenation of 3-nitrostyrene

Abstract: Improving the reaction selectivity and activity for challenging substrates such as nitroaromatics bearing two reducible functional groups is important in industry yet remains a great challenge using traditional metal nanoparticle...

Cited by 4 publications

References 64 publications

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single‐Atom Catalysts: A Theoretical Study

Theoretical evidence on pyridinic nitrogen in N, S-coordinated Co single atom catalyst as dominant active site promoting H2 cleavage, H diffusion, and hydrogenation activity

Theoretical Insights on the Synergistic Effect of Dual Metal Sites Supported on MgO(100) Promoting the Hydrogenation Reaction

Contact Info

Product

Resources

About

Single non-noble metal atom doped C₂N catalysts for chemoselective hydrogenation of 3-nitrostyrene