Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys

Rhys J. Bunting; Peter S. Rice; Zihao Yao; Jillian Thompson; P. Hu

doi:10.1039/d2cc03183c

Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys

Rhys J. Bunting
, Peter S. Rice
, Zihao Yao
, Jillian Thompson
, P. Hu^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

62 Downloads (Pure)

Abstract

The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal.

Original language	English
Pages (from-to)	9622–9625
Number of pages	4
Journal	Chemical Communications
Volume	58
Issue number	69
Early online date	04 Aug 2022
DOIs	https://doi.org/10.1039/d2cc03183c
Publication status	Published - 07 Sept 2022

Keywords

Materials Chemistry
Metals and Alloys
Surfaces, Coatings and Films
General Chemistry
Ceramics and Composites
Electronic, Optical and Magnetic Materials
Catalysis

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10.1039/d2cc03183cLicence: CC BY-NC

Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys
Copyright 2022 The Royal Society of Chemistry. This is an open access Creative Commons Attribution-NonCommercial License (https://creativecommons.org/licenses/by-nc/3.0/), which permits use, distribution and reproduction for non-commercial purposes, provided the author and source are cited.
Final published version, 458 KBLicence: CC BY-NC

Cite this

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abstract = "The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal. ",

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AU - Bunting, Rhys J.

AU - Rice, Peter S.

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AU - Thompson, Jillian

AU - Hu, P.

PY - 2022/9/7

Y1 - 2022/9/7

N2 - The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal.

AB - The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal.

KW - Materials Chemistry

KW - Metals and Alloys

KW - Surfaces, Coatings and Films

KW - General Chemistry

KW - Ceramics and Composites

KW - Electronic, Optical and Magnetic Materials

KW - Catalysis

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DO - 10.1039/d2cc03183c

M3 - Article

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SP - 9622

EP - 9625

JO - Chemical Communications

JF - Chemical Communications

IS - 69

ER -

Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys

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Keywords

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