Single PdO loaded on boron nanosheet for methane oxidation: A DFT study

Single PdO loaded on boron nanosheet for methane oxidation: A DFT study

The preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonstrated that oxygen was adsorbed on single palladium (PdO) as an excellent catalyst for the CH4-to-CH3OH conversion under the scheme of densit...

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Main Authors: Ani Dong, Guowang Xu, Zhongxu Dai, Aimin Yu, Siyao Qiu, Chenghua Sun
Format: Article
Language:English
Published: Elsevier 2019-06-01
Series:Progress in Natural Science: Materials International
Online Access:http://www.sciencedirect.com/science/article/pii/S1002007119303697
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spelling doaj-adc62a51ad97480da54d86b2c1a6355d2020-11-25T00:54:44ZengElsevierProgress in Natural Science: Materials International1002-00712019-06-01293367369Single PdO loaded on boron nanosheet for methane oxidation: A DFT studyAni Dong0Guowang Xu1Zhongxu Dai2Aimin Yu3Siyao Qiu4Chenghua Sun5Department of Computer and Information Science, City College of Dongguan University of Technology, Dongguan, 523419, China; Department of Chemistry and Biotechnology, and Centre for Translational Atomaterials, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn VIC, 3122, AustraliaDepartment of Chemistry and Biotechnology, and Centre for Translational Atomaterials, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn VIC, 3122, Australia; Science & Technology Innovation Institute, Dongguan University of Technology, Dongguan, 523808, ChinaCollege of Materials and Chemical Engineering, and Hubei Key Laboratory of Natural Products Research and Development, China Three Gorges University, Yichang, 443002, ChinaDepartment of Chemistry and Biotechnology, and Centre for Translational Atomaterials, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn VIC, 3122, AustraliaScience & Technology Innovation Institute, Dongguan University of Technology, Dongguan, 523808, China; Corresponding author.Department of Chemistry and Biotechnology, and Centre for Translational Atomaterials, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn VIC, 3122, Australia; Corresponding author.The preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonstrated that oxygen was adsorbed on single palladium (PdO) as an excellent catalyst for the CH4-to-CH3OH conversion under the scheme of density functional theory. The catalyst PdO loaded on boron sheet shows excellent stability and CH3OH selectivity. Computational calculations reveal that the boron substrate remarkably tunes the state of palladium.http://www.sciencedirect.com/science/article/pii/S1002007119303697
collection DOAJ
language English
format Article
sources DOAJ
author Ani Dong
Guowang Xu
Zhongxu Dai
Aimin Yu
Siyao Qiu
Chenghua Sun
spellingShingle Ani Dong
Guowang Xu
Zhongxu Dai
Aimin Yu
Siyao Qiu
Chenghua Sun
Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
Progress in Natural Science: Materials International
author_facet Ani Dong
Guowang Xu
Zhongxu Dai
Aimin Yu
Siyao Qiu
Chenghua Sun
author_sort Ani Dong
title Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
title_short Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
title_full Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
title_fullStr Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
title_full_unstemmed Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
title_sort single pdo loaded on boron nanosheet for methane oxidation: a dft study
publisher Elsevier
series Progress in Natural Science: Materials International
issn 1002-0071
publishDate 2019-06-01
description The preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonstrated that oxygen was adsorbed on single palladium (PdO) as an excellent catalyst for the CH4-to-CH3OH conversion under the scheme of density functional theory. The catalyst PdO loaded on boron sheet shows excellent stability and CH3OH selectivity. Computational calculations reveal that the boron substrate remarkably tunes the state of palladium.
url http://www.sciencedirect.com/science/article/pii/S1002007119303697
work_keys_str_mv AT anidong singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
AT guowangxu singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
AT zhongxudai singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
AT aiminyu singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
AT siyaoqiu singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
AT chenghuasun singlepdoloadedonboronnanosheetformethaneoxidationadftstudy
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