Computational screening of transition-metal doped boron nanotubes as efficient electrocatalysts for water splitting |
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| Authors: | Jiajie Lu Xiuli Hou Beibei Xiao Xuejian Xu Jianli Mi Peng Zhang |
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| Institution: | Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 China.; School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003 China ; Key Laboratory for Water Quality and Conservation of the Pearl River Delta, Ministry of Education, Institute of Environmental Research at Greater Bay, Guangzhou University, Guangzhou 510006 China |
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| Abstract: | The search for efficient and low-cost electrocatalysts for the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER) is of utmost importance for the production of hydrogen and oxygen via water splitting. In this work, the catalytic performance of the OER and HER on transition metal doped boron nanotubes (BNTs) was investigated using density functional theory. It was found that the doped transition metal atoms determine the catalytic activity of the BNTs. Rhodium-doped BNTs exhibited excellent OER activity, while cobalt-doped BNTs displayed great catalytic activity toward the HER. Volcano relationships were found between the catalytic activity and the adsorption strength of reaction intermediates. Rhodium- and cobalt-doped BNTs exhibited great OER and HER catalytic activity due to the favorable adsorption strength of reaction intermediates. This work sheds light on the design of novel electrocatalysts for water splitting and provides helpful guidelines for the future development of advanced electrocatalysts.Rhodium-doped BNTs demonstrated excellent OER activity, while cobalt-doped BNTs exhibited the best catalytic activity toward the HER among 12 different transition metal-doped BNTs. |
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