Hydrogenated Ψ-graphene as an ultraviolet optomechanical sensor

Abstract

<p>PSI (ψ)-graphene is a dynamically and thermally stable two-dimensional (2D) allotrope of carbon composed of 5-6-7 carbon rings.</p>

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

“…ψ-Graphane is the doubly hydrogenated form of ψ-graphene, as shown in Figure 1. The relaxed structure consists of bond lengths d1 = 1.56 A°, dc-c = 1.49~1.55 A°, which are in agreement with the earlier DFT work of Faghihnasiri et al [42]. We have summarised the structural parameters and comparison with earlier works in Table 1.…”

“…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.…”

“…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]. Li et al found the maximum theoretical Li storage capacity of 372 mAhG -1 on one side of ψgraphene, showing its capacity as anode material for lithium-ion batteries.…”

Reversible hydrogen adsorption in Ti‐functionalized porous holey graphyne: Insights from first‐principles calculation

“…It is reported that the metal hydrides, 27 metal alloys, 28 and MOFs 29 possess promising H 2 storage efficiency, but they suffer from many difficulties such as poor reversibility and slow reaction kinetics. Thus, among all these materials, carbon nanomaterials such as fullerenes, [30][31][32] carbon nanotubes, [33][34][35] graphene, 36,37 graphyne, [38][39][40] Ѱ-graphene, 37,38 biphenylene, 39 etc., are of particular interest for hydrogen storage applications. The properties such as high surface-to-volume ratio, molecular-sized pores, lightweight, chemical, thermal, and mechanical stability offered by carbon nanostructures make them a possible candidate for hydrogen storage.…”