NDLI: High intrinsic catalytic activity of boron nanotubes for hydrogen evolution reaction: an ab initio study

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High intrinsic catalytic activity of boron nanotubes for hydrogen evolution reaction: an ab initio study

Content Provider	Scilit
Author	Huang, Aijian Chen, Xiaoxing Wang, Chunyu Wang, Zhiguo
Copyright Year	2018
Description	Journal: Materials Research Express Exploring efficient electro-catalysts for hydrogen production with earth-rich and non-noble elements is a promising pathway for electrochemical splitting of water. Boron (B) is the fifth element in the periodic table and the complexity of boron coordination number leads to the diversity of boron structure, which has great potential for the development of novel light material for hydrogen evolution reaction (HER). In this work, the electronic properties, catalytic performance and structural stability of boron nanotubes (BNTs) have been investigated using density functional theory. The calculation results show that the metallicity of BNTs is independent on their chirality and diameters but a strong diameter-dependent catalytic behavior is observed. The BNTs behave potentially high catalytic active for HER with a nearly zero free energy of hydrogen adsorption is presented when their diameters are larger than 11.5 and 13.0 Å for zigzag and armchair BNTs, respectively. This high catalytic performance is mainly due to the presence of a plenty of active sites on intrinsic nanotubes. This study opens a new way for the developing of non-metal tubular structures as candidates of catalyst for HER.
Related Links	http://iopscience.iop.org/article/10.1088/2053-1591/aaef05/pdf
ISSN	20531591
e-ISSN	20531591
DOI	10.1088/2053-1591/aaef05
Journal	Materials Research Express
Issue Number	2
Volume Number	6
Language	English
Publisher	IOP Publishing
Publisher Date	2018-11-07
Access Restriction	Open
Subject Keyword	Journal: Materials Research Express Catalytic Activity
Content Type	Text
Resource Type	Article
Subject	Surfaces, Coatings and Films Metals and Alloys Biomaterials Electronic, Optical and Magnetic Materials Polymers and Plastics

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