Metal-semiconductor transition in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si55.svg" display="inline" id="d1e184"><mml:mi>Ψ</mml:mi></mml:math>-graphene

Jalilvand, Samira; Mousavi, Hamze; Irani, Mahdi

doi:10.1016/j.mtcomm.2022.104833

Cited by 7 publications

(2 citation statements)

References 55 publications

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“…We started our calculations by considering unit cells [P2mg space group] of ψ-graphene, ψgraphone, and ψ-graphane [38,41,42]. In Figure 1, we have highlighted the unit cell structures, with each material containing three different types of carbon rings, i.e., hexagonal, pentagonal and heptagonal, resulting from cyclising the five-six-five ring motifs in the unit cell.…”

Section: I) Pristine Structuresmentioning

confidence: 99%

“…Two other levels of hydrogenation of ψ-graphene are also possible: (i) half hydrogenated ψ-graphene and (ii) fully hydrogenated ψ-graphene, termed ψ-graphone and ψ-graphane respectively. Like ψ-graphene, ψgraphone is metallic with a zero-band gap, while ψ-graphane is an insulator with a band gap of 4.13 eV [41]. Faghihnasiri et al employed DFT calculations to predict that ψ-graphene can be used as an ultraviolet (UV) opto-mechanical sensor, infrared (IR) sensor and visible light sensor [42].…”

Section: Introductionmentioning

confidence: 99%

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CO2 activation on pristine and Cu-decorated ψ-graphene and its hydrogenated forms: A DFT(D)+ U Study

Kumar,

de Leeuw,

Adam

et al. 2024

Preprint

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Research into novel materials with tailored properties is essential to improve CO2 adsorption and activation, a fundamental preliminary phase in catalytic CO2 conversion processes. Here, we have employed density functional theory-based calculations to investigate CO2 activation over the pristine and Cu-decorated carbon-based two-dimensional material ψ-graphene and its hydrogenated forms, i.e. ψ-graphone (half hydrogenated) and ψ-graphane (fully hydrogenated). ψ-graphene is a metallic allotrope of graphene containing 5-6-7 membered carbon rings. Our study found exothermic binding of CO2 at all three materials (for both pristine and Cu-decorated materials), indicating spontaneous physisorption. The presence of a single Cu atom plays a significant role in increasing the activity of ψ-graphene towards CO2 activation. By decorating ψ-graphene with Cu atoms, the adsorption energy at ψ-graphene increases about three times, whereas no significant variation is observed on ψ-graphone and ψ-graphane sheets. We used Bader charge analysis and electronic density of states plots to further quantify the nature of the interaction between CO2 and these materials.

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Section: I) Pristine Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%