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.
Highlights
A new two-dimensional allotrope of carbon was experimentally synthesized
This paper is organised as follows: in Sec. 2, we introduce the methods employed; in Sec. 3.1, we discuss the structural features and stability; in Sec. 3.2, the mechanical properties including Young’s moduli, Poisson’s ratio, and fracture strain are described; in Sec. 3.3, the electronic properties are discussed; in Sec. 3.4, we investigate the catalytic performance of biphenylene for the hydrogen evolution reaction (HER); and in Sec. 4, we summarise the results and draw conclusions
Ab initio molecular dynamics (AIMD) simulations were performed using the canonical ensemble with the temperature regulated by the Nosé−Hoover thermostat[22]
Summary
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 novel carbon allotrope named biphenylene was successfully fabricated[17]; its mechanical properties and potential applications are still not completely understood. We report the structural, mechanical, electronic, and catalytic properties of biphenylene obtained by first-principles calculations. This paper is organised as follows: in Sec. 2, we introduce the methods employed; in Sec. 3.1, we discuss the structural features and stability; in Sec. 3.2, the mechanical properties including Young’s moduli, Poisson’s ratio, and fracture strain (strength) are described; in Sec. 3.3, the electronic properties are discussed; in Sec. 3.4, we investigate the catalytic performance of biphenylene for the hydrogen evolution reaction (HER); and in Sec. 4, we summarise the results and draw conclusions
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