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In the present paper, density functional theory calculations were carried out on a detailed oxygen reduction reaction (ORR) process catalysed by nitrogen-doped β-graphyne (βGy). Nitrogen-doping can increase the positive charge of the adjacent carbon atom and the graphyne work function, promoting O2 decomposition. Our calculations revealed that N-doped βGy can efficiently facilitate the ORR process...
Transition Metal (TM) atoms adsorption on γ-graphyne is here studied to unravel the electronic and magnetic properties tuning of this 2D carbon allotrope, with possible repercussions on molecular storage, sensing, and catalytic properties. A thorough density functional theory study, including dispersion, of the structural, energetic, diffusivity, magnetic, and doping properties for all 3d, 4d, and...
Density functional theory calculations were carried out to investigate how single-atom vacancies affect the electronic and magnetic properties of three types of graphyne model systems. Our simulations demonstrate that a single-atom vacancy can lead to an in-plane structural rearrangement, which plays an important role in tuning the electronic structures. A dispersionless spin-polarized band was observed...
Density functional theory calculations were carried out to study how the position of single-atom doping affects the electronic properties of three graphyne models. We found that the position of the dopant (B, N, or O) plays an important role in tuning the electronic structure of graphynes. For α-graphyne, the electronic structure is significantly different for different positions of B and O doping...
We constructed α-graphyne nanotubes (αGyNTs) and performed density functional theory calculations to investigate the electronic properties of zigzag and armchair αGyNTs. We found that all zigzag graphyne nanotubes (Z-αGyNTs) were semiconductors. In particular, the band gap of Z-αGyNTs showed an oscillatory dependence on tube size which could be further classified into three families with Nz=3m−1,...
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