Tuning electronic, magnetic and catalytic behaviors of biphenylene network by atomic doping.
Nanotechnology
; 33(34)2022 May 31.
Article
em En
| MEDLINE
| ID: mdl-35561655
ABSTRACT
Recently, a new two-dimensional allotrope of carbon named biphenylene has been experimentally synthesized. First-principles calculations are preformed to investigate the electronic properties of biphenylene and the doping effect is also considered to tune its electronic, magnetic, and catalytic properties. The metallic nature with an n-type Dirac cone is observed in the biphenylene. The magnetism can be induced by Fe, Cl, Cr, and Mn doping. More importantly, the doping position dependence of hydrogen evolution reaction (HER) performance of biphenylene is addressed, which can be significantly improved by atomic doping. In particular, the barrier for HER of Fe doping case is only -0.03 eV, denoting its great potential in HER catalysis.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article