Статья

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

Yi LuoSchool of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, ChinaChongdan RenDepartment of Physics, Zunyi Normal College, Zunyi, 563002, Guizhou, ChinaYujing XuSchool of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, ChinaJin YuSchool of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China. [email protected]Sake WangCollege of Science, Jinling Institute of Technology, Nanjing, 211169, Jiangsu, China. [email protected]Minglei SunSchool of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China. [email protected]

2021en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1038/s41598-021-98261-9

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar