The Tc can be improved to 5.48 K when subjected to an in-plane compressive strain of 6%.

Specifically, the 2D NiTe2 monolayer is determined to be an intrinsic superconductor with a transition temperature (Tc) of ∼2.24 K. SL NiS2 and NiSe2 show semiconducting traits in their freestanding crystals. Moreover, these NiS2, NiSe2, and NiTe2 monolayers have high energy storage capacities of 874, 496, and 342 mA h g–1 and low diffusion energy barriers of 0.23/0.24/0.27 and 0.12/0.13/0.12 eV when used as anodes in lithium-ion batteries and sodium-ion batteries, respectively.

Such controlled assembly of bimetallic nanostructures on a DNA origami template can provide additional electrochemical surface area and a higher density of active sites resulting in enhanced electrocatalysis.īased on the density functional theory calculations, we report the stability, electron structure, and potential applications in single-layer (SL) NiX2 (X = S, Se, and Te) that show high thermal, dynamical, and mechanical stability and possess ultralow isotropic Young’s modulus. Our results reveal that DNA origami-assembled core–shell nanostars show better electrocatalytic performance as compared to pure-core Au nanostars immobilized on DNA origami, owing to the presence of a highly conductive Ag layer. Our designed DNA origami-templated bimetallic nanostar catalyst showed excellent OER activity and high stability without using any external binder and exhibited a current density of 10 mA cm–2 at a low overpotential of 266 mV, which was smaller than those of ss-DNA-functionalized nanostars and DNA origami-templated pure Au nanostars. Herein, we present the design of Ag-coated Au nanostar (core–shell-type nanostar) monomer structures assembled on rectangular DNA origami and study their electrocatalytic activities through OER, which remains unexplored. The development of highly active electrocatalysts is of immense interest for improving the efficiency of gas evolution, which is strongly hindered due to the sluggish kinetics of oxygen evolution reaction (OER).

Hydrogen generation through electrocatalytic water splitting offers promising technology for sustainable and clean energy production as an alternative to conventional energy sources.

In particular, we present the atomistic models that can be obtained using Reverse Monte Carlo (RMC) methods, Continuous Random Networks (CRN), classical and ab initio molecular dynamics, reactive force fields, and simulated assembly/polymerization algorithms. In this Perspective, we review and compare the existing methodologies available for the determination of microscopic models of amorphous MOFs, based on both experimental data and simulation methods. However, these amorphous states are particularly challenging to characterize, and the determination of their framework structure at the microscopic scale is difficult, with only indirect structural information available from diffraction experiments. They can exhibit useful physical and chemical properties, distinct from those achievable in the crystalline states, along with greater ease of processing, and intrinsic advantages over crystals and powders, such as high transparency and mechanical robustness. There is an increasing interest in the amorphous states of metal–organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt–quenching, ball milling, irradiation, etc.

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