A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
| Autor: | Minglei Sun, Chongdan Ren, Sake Wang, Yi Luo, Jin Yu, Yujing Xu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Theory and computation
Nanoscale materials Multidisciplinary Materials science Graphene Phonon Science Modulus chemistry.chemical_element Biphenylene Article Catalysis law.invention Metal chemistry.chemical_compound chemistry Chemical physics law visual_art visual_art.visual_art_medium Melting point Medicine Carbon |
| Zdroj: | Scientific Reports Scientific Reports, Vol 11, Iss 1, Pp 1-6 (2021) |
| ISSN: | 2045-2322 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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