Related papers: Moir\'e metal for catalysis
Hydrogen fuel is an ideal energy source to replace the traditional fossil fuels because of its high energy density and renewability. Electrochemical water splitting is also regarded as a sustainable, cleaning and eco-friendly method for…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
Oxygen reduction/evolution reaction (ORR/OER) is a basic process for fuel cells or metal air batteries. However, ORR/OER generally requires noble metal catalysts and suffers from low solubility (10-3 molar per liter) of O2, low kinetics…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
Hyperbolic materials are of particular interest for the next generation of photonic and optoelectronic devices. Since artificial metamaterials are intrinsically limited by the size of their nanostructured components, there has been a hunt…
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Crystal symmetry of two-dimensional (2D) materials plays an important role in their electronic and optical properties. Engineering symmetry in 2D materials has recently emerged as a promising way to achieve novel properties and functions.…
Transition metal dichalcogenide heterobilayers offer attractive opportunities to realize lattices of interacting bosons with several degrees of freedom. Such heterobilayers can feature moir\'e patterns that modulate their electronic band…
Hydrogen is a promising clean energy carrier, yet effective and reversible storage remains challenging. AB3-type intermetallic alloys are promising for solid-state hydrogen storage due to intermediate thermodynamic stability and rapid…
We present a comprehensive dynamical mean field study of the triangular lattice moir\'e Hubbard model, which is believed to represent the physics of moir\'e bilayer transition metal dichalcogenides. In these materials, important aspects of…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
The moir\'e pattern, which emerges due to a relative rotation between two monolayers of transition metal dichalcogenides, features a long lattice period for small twist angles. The resulting band structure modulation acts as an effective…
The nitrogen reduction reaction (NRR), as an efficient and green pathway for ammonia synthesis, plays a crucial role in achieving on-demand ammonia production. This study proposes a novel design concept based on dual-iron atomic sites and…
This work aims at investigating the effect that the energy transferred during powder-to-wall collisions in a milling process without grinding media entails on solid-gas reactions. For this purpose, the synthesis of Mg(BH$_4$)$_2$ from…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
Moir\'e superlattices in twisted van der Waals materials constitute a promising platform for engineering electronic and optical properties. However, a major obstacle to fully understanding these systems and harnessing their potential is the…