A DFT study of boron nitride-confined nickel single atoms for the oxidation of methane to methanol

Wang, Sanmei; Yu, Bo; Wang, Liangbing

doi:10.1039/d2cp03671a

Phys. Chem. Chem. Phys.

2022

DOI: 10.1039/d2cp03671a

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A DFT study of boron nitride-confined nickel single atoms for the oxidation of methane to methanol

Sanmei Wang

Bo Yu²,

Liangbing Wang

Abstract: Direct oxidation of methane to methanol (DMTM) remains an economically tantalizing but fundamentally challenging goal because of the highly stable C-H bonds. By using density functional theory calculations, we investigated...

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Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Xu,

Wang,

Geng

et al. 2024

ACS Appl. Nano Mater.

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At present, it is still challenging to achieve efficient electrocatalytic methane conversion to methanol. In this work, we have designed 14 different transition metal single-atoms on V3C2O2 MXene nanosheets (V3C2O2-M) as single-atom catalysts (SACs) for electrochemical methane oxidation. The density-functional theory calculations confirm the stability of V3C2O2-M, M = 3d: Fe, Co, Cu, 4d: Mo, Ru, Rh, Pd, 5d: W, Ir, and Pt. The activation energy of the CH3–H bond is found to show a linear dependence on the proton affinity of the reactive oxygen on V3C2O2-M. Especially, V3C2O2-Ru exhibits an ultralow energy barrier (0.04 eV) for the H3C–H activation due to the strong proton affinity of the reactive oxygen, caused by an upward shift of the p-band center. Furthermore, V3C2O2-Ru can achieve 100% methanol selectivity by controlling the external potential between 1.40 and 1.90 V during methane conversion. These results show that Ru SACs on V3C2O2 MXene nanosheets have great potential for electrochemical methane conversion to methanol.

show abstract

Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Xu,

Wang,

Geng

et al. 2024

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

show abstract

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A DFT study of boron nitride-confined nickel single atoms for the oxidation of methane to methanol

Abstract: Direct oxidation of methane to methanol (DMTM) remains an economically tantalizing but fundamentally challenging goal because of the highly stable C-H bonds. By using density functional theory calculations, we investigated...

Cited by 1 publication

References 42 publications

Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

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A DFT study of boron nitride-confined nickel single atoms for the oxidation of methane to methanol

Abstract: Direct oxidation of methane to methanol (DMTM) remains an economically tantalizing but fundamentally challenging goal because of the highly stable C-H bonds. By using density functional theory calculations, we investigated...

Cited by 1 publication

References 42 publications

Transition Metal Single-Atoms on V3C2O2 MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Transition Metal Single-Atoms on V3C2O2 MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Contact Info

Product

Resources

About

Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

Transition Metal Single-Atoms on V₃C₂O₂ MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation