A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene

Abstract Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phon...

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Autores principales:	Yi Luo, Chongdan Ren, Yujing Xu, Jin Yu, Sake Wang, Minglei Sun
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/68a3118baa03404db04404aab1cae7eb
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spelling	oai:doaj.org-article:68a3118baa03404db04404aab1cae7eb2021-12-02T15:15:23ZA first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene10.1038/s41598-021-98261-92045-2322https://doaj.org/article/68a3118baa03404db04404aab1cae7eb2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98261-9https://doaj.org/toc/2045-2322Abstract Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young’s modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.Yi LuoChongdan RenYujing XuJin YuSake WangMinglei SunNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yi Luo Chongdan Ren Yujing Xu Jin Yu Sake Wang Minglei Sun A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
description	Abstract Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young’s modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.
format	article
author	Yi Luo Chongdan Ren Yujing Xu Jin Yu Sake Wang Minglei Sun
author_facet	Yi Luo Chongdan Ren Yujing Xu Jin Yu Sake Wang Minglei Sun
author_sort	Yi Luo
title	A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
title_short	A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
title_full	A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
title_fullStr	A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
title_full_unstemmed	A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
title_sort	first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/68a3118baa03404db04404aab1cae7eb
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A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene

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