Methane adsorption on strained 1T′-MoS₂ monolayer: insights from density functional theory calculations

Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc2C: a density functional theory investigation

“…Due to their unique properties compared to their bulk counterparts, two-dimensional (2D) materials have increasingly gained attention in research undertakings that are geared toward energy conversion and storage, in the same manner as other special surfaces. 16,[28][29][30][31][32][33][34][35][36][37] In particular, 2D MXenes (M = early transition metals, X = C and/or N) have found potential applications in metal-ion batteries, supercapacitors, and hydrogen storage, among others. [38][39][40][41] For battery appplications, MXenes were found to be promising electrode materials due to their appropriate properties such as good ion adsorption, high ion storage capacity, rapid discharge rates, and very good cycle life.…”

Role of defect engineering in revealing the electronic and sensing applications of Janus WSSe monolayer

“…To date, much research has been focused on methane adsorption onto 2D layered materials. [47][48][49][50][51] For instance, Nikmanesh et al 47 demonstrated that Ti-decorated g-graphyne has binding energy of À4.96 eV and revealed methane chemisorption on the same surface with excellent efficiency and high reversibility of 9.7ms. Also, the sensing ability of graphene was modified by Pt and Al decoration, leading to better adsorption strength in comparison to intrinsic surfaces.…”

“…Also, the sensing ability of graphene was modified by Pt and Al decoration, leading to better adsorption strength in comparison to intrinsic surfaces. 48,49 Accordingly, Santos and Putungan 50 studied that the strained 1T’-MoS 2 monolayer improves ionic interactions between MoS 2 and methane which enhances charge transfer. Ren et al 51 published that various atomic-scale defects could dramatically affect the sensing performance of CH 4 gas on MoX 2 (X = S, Se, Te) and found the best adsorption for divacant (chalcogen vacancy) MoTe 2 after exposure of CH 4 .…”

Atomic hydrogen adsorption on freestanding α-borophene nanoribbons for hydrogen spillover applications: Insights from density functional theory calculations

“…Most hydrogen spillover studies focus on graphene and carbon nanotubes [10]- [15]. In light of the popularity of graphene, several other 2D materials such as transition metal dichalcogenides (TMDs) have been shown to possess certain catalytic properties that could also be tapped for heterogeneous catalysis applications [16]- [18]. Recently, borophene emerged as one of the most extensively studied materials due to its excellent properties similar to that of graphene [19]- [22].…”