THE ROLE OF PHOSPHORUS ON THE STRUCTURE AND PERFORMANCE FOR HYDRODESULFURIZATION AND HYDROGENITROGENATION REACTIONS OF P‐CONTAINING Ni/AL<sub>2</sub>o<sub>3</sub> CATALYSTS

Agudo, Antonio; López-Cordero, Rafael; Palacios, J.M.; Fierro, J.L.G.

doi:10.1002/bscb.19951040410

Cited by 9 publications

(2 citation statements)

References 32 publications

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“…44 We thus posit that the presence of gap states in some low-P-concentration models may contribute to the experimentally observed P concentration dependence of catalytic activity. [29][30][31][32][33][34][35][36][37]45,46 Another interesting result of our investigations regards the correlation between the workfunction, ϕ, and the number of P atoms in O-terminated models compared to OH-terminated models. We find that ϕ decreases as the number of P atoms increases.…”

Section: Discussionmentioning

confidence: 75%

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Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces

Acikgoz,

He,

Pavanello

2023

J. Phys. Chem. C

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Doping γ-Al2O3 has commonly been employed to adjust the electronic, mechanical, and optical properties of alumina. Our study aims to elucidate the arrangement and local atom-level structure of P atoms on γ-Al2O3 surfaces. We also seek to establish structure–function relationships in particular regarding the surface’s electronic properties. Utilizing a previously established surface template [Phys. Chem. Chem. Phys., 2019, 21, 15080], we present pseudopotential-based periodic density functional theory (DFT) simulations, exploring 72 distinct surface models encompassing various P positions, as well as O- and OH-terminated structures. These simulations yield comprehensive atom-level characterization of the doped surfaces. In order to mimic real-world systems that align with synthesized P-doped γ-Al2O3 nanoparticles, our surface models encompass several concentrations of P atoms and various P–O–P chain motifs. Our computational analyses reveal that the electronic properties of the surface are profoundly influenced by the spatial arrangement and coordination of P dopant atoms and are less sensitive to the concentration of P atoms on the surface.

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Section: Discussionmentioning

confidence: 75%

“…Gap states play an important role in catalysis and photocatalysis . We thus posit that the presence of gap states in some low-P-concentration models may contribute to the experimentally observed P concentration dependence of catalytic activity. − ,, …”

Section: Discussionmentioning

confidence: 98%

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces

Acikgoz,

He,

Pavanello

2023

J. Phys. Chem. C

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Phosphorus effect on Co//Mo and Ni//Mo synergism in hydrodesulphurization catalysts

Villarroel

Baeza

Escalona

et al. 2009

Applied Catalysis A: General

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Effect of P content in the conversion of guaiacol over Mo/γ-Al2O3 catalysts

Leiva

Sepúlveda

Garcı́a

et al. 2013

Applied Catalysis A: General

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THE ROLE OF PHOSPHORUS ON THE STRUCTURE AND PERFORMANCE FOR HYDRODESULFURIZATION AND HYDROGENITROGENATION REACTIONS OF P‐CONTAINING Ni/AL₂o₃ CATALYSTS

Cited by 9 publications

References 32 publications

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces

Phosphorus effect on Co//Mo and Ni//Mo synergism in hydrodesulphurization catalysts

Effect of P content in the conversion of guaiacol over Mo/γ-Al2O3 catalysts

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THE ROLE OF PHOSPHORUS ON THE STRUCTURE AND PERFORMANCE FOR HYDRODESULFURIZATION AND HYDROGENITROGENATION REACTIONS OF P‐CONTAINING Ni/AL2o3 CATALYSTS

Cited by 9 publications

References 32 publications

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al2O3 Surfaces

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al2O3 Surfaces

Phosphorus effect on Co//Mo and Ni//Mo synergism in hydrodesulphurization catalysts

Effect of P content in the conversion of guaiacol over Mo/γ-Al2O3 catalysts

Contact Info

Product

Resources

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THE ROLE OF PHOSPHORUS ON THE STRUCTURE AND PERFORMANCE FOR HYDRODESULFURIZATION AND HYDROGENITROGENATION REACTIONS OF P‐CONTAINING Ni/AL₂o₃ CATALYSTS

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces

Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al₂O₃ Surfaces