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Electronic properties of O-doped porous graphene and biphenylene carbon: A density functional theory study

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Abstract

We have used density functional theory to study the electronic properties of O-doped porous graphene and O-doped biphenylene carbon. The porous graphene is an insulator, while the biphenylene carbon shows semiconducting property. It was found that oxygen doping has a considerable effect on the electronic properties of porous graphene and biphenylene carbon sheets. These sheets become n-type semiconductors in the presence of oxygen impurity. The energy band gap was decreased due to the presence of oxygen impurity.

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Replacing fossil fuels with fuel cells is a feasible way to reduce global energy shortages and environmental pollution. However, the oxygen reduction reaction (ORR) at the cathode has sluggish kinetics, which limits the development of fuel cells. It is significant to develop catalysts with high catalytic activity of ORR. The single-atom catalysts (SACs) of Pt supported on heteroatom-doped graphene are potential candidates for ORR. Here we studied the SACs of Pt with different heteroatoms doping and screened out Pt-C4 and Pt-C3O1 structures with only 0.13 V overpotential for ORR. Meanwhile, it is found that B atoms doping could weaken the adsorption capacity of Pt, while N or O atoms doping could enhance it. This regularity was verified on Fe SACs. Through the electronic interaction analysis between Pt and adsorbate, we explained the mechanism of this regularity and further proposed a new descriptor named corrected d-band center (εd-corr) to describe it. This descriptor is an appropriate reflection of the number of free electrons of the SACs, which could evaluate its adsorption capacity. Our work provides a purposeful regulatory strategy for the design of ORR catalysts.
Chapter
The Moore’s law rigorously fulfilled and in 2021 the CMOS technology seems to reach its ultimate limit. What’s next? All specialists anticipate that a circuit from 2031 will not keep the same performances offered by the last 2.5 nm CMOS from 2021. Proposals are multiple, alternative nano-devices are well-known, nanoscale technologies open amazing future facilities. Confluence of nano-electronics with organic semiconductors and biomaterials seems to be inherent. The paper intends to reply to this extraordinary challenging.
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