Computational screening of transition-metal doped boron nanotubes as efficient electrocatalysts for water splitting. Issue 11 (1st March 2022)

• Record Type: Journal Article
• Authors: Lu, Jiajie; Hou, Xiuli; Xiao, Beibei; Xu, Xuejian; Mi, Jianli; Zhang, Peng
• Is Part Of: RSC advances. Volume 12:Issue 11(2022)
• Page Start: 6841
• Page End: 6847
• Publication Date: 2022-03-01
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d1ra09381a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : 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. 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.