材料科学技术(英文版)2022，Vol.110Issue(15) ：96-102.

Catalytic reduction of carbon dioxide over two-dimensional boron monolayer

Chuangwei Liu Tianyi Wang Derek Hao Qinye Li Song Li Chenghua Sun
材料科学技术(英文版)2022，Vol.110Issue(15) ：96-102.
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Catalytic reduction of carbon dioxide over two-dimensional boron monolayer

Chuangwei Liu 1Tianyi Wang 2Derek Hao 3Qinye Li 4Song Li 5Chenghua Sun2
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作者信息

  • 1. School of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan 523808,China;Key Laboratory for Anisotropy and Texture of Materials,School of Materials Science and Engineering Northeastern University,Shenyang 110819,China
  • 2. School of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan 523808,China;Department of Chemistry and Biotechnology and Centre for Translational Atomaterials,School of Science,Swinburne University of Technology,Hawthorn,Australian 3122,Australia
  • 3. Centre for Technology in Water and Wastewater(CTWW),School of Civil and Environmental Engineering,University of Technology Sydney,New South Wales 2007,Australia
  • 4. Department of Chemistry and Biotechnology and Centre for Translational Atomaterials,School of Science,Swinburne University of Technology,Hawthorn,Australian 3122,Australia
  • 5. Key Laboratory for Anisotropy and Texture of Materials,School of Materials Science and Engineering Northeastern University,Shenyang 110819,China
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Abstract

Carbon dioxide reduction(CRR)is an attractive strategy for alleviating global warming and produc-ing valuable fuels.In this work,we study the catalytic conversion of CO2 to C1-C3 products on boron nanosheet in the presence of compressive strain by using density functional theory.Thermodynamic and microkinetic models are applied to demonstrate the favorable products,critical steps,and hydrogenation mechanisms.As demonstrated,the strain can turn metallic two-dimensional boron nanosheet to semicon-ductor,not only making boron sheets possess photo(electro)catalytic activity,but also improving energy efficiency and selectivity performance against hydrogen evolution reaction.By introducing the aqueous electrolytes,the hydrated alkali cations not only effect on the CO2 concentration,but also produce a big-ger surface charge density and stronger interfacial electric filed.Especially,the selectivity of C2+products is enhanced with the increase of alkali cations size by decreasing the kinetic barrier for CO dimerization and stabilizing the intermediates.The results highlight the significance of metal-free catalysts for CRR by the photoelectrochemical method and provide novel avenues for the development of new solar-energy utilization catalysts.

Key words

Carbon dioxide reduction/Metal-free/Boron nanosheet/Density functional theory/Strain engineering/Alkali cation

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基金项目

Guangdong In-novation Research Team through Higher Education Project(2017KCXTD030)

High-level Talents Project of Dongguan Uni-versity of Technology(KCYKYQD2017017)

National Computational Infrastructure(NCI)()

Australian Government,for providing the com-putational resources()

出版年

2022
材料科学技术(英文版)
中国金属学会 中国材料研究学会 中国科学院金属研究所

材料科学技术(英文版)

CSTPCDCSCDSCI
影响因子：0.657
ISSN：1005-0302
参考文献量59
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