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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 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.

SUBMITTER: Luo Y

PROVIDER: S-EPMC8463688 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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

Luo Yi Y Ren Chongdan C Xu Yujing Y Yu Jin J Wang Sake S Sun Minglei M

Scientific reports 20210924 1

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. Furthermo ...[more]

PMID: 34561479

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