Related papers: Moir\'e metal for catalysis
Hydrogen is a promising energy carrier for replacing fossil fuels, and hydrogen production via hydrogen evolution reaction (HER) is an environmentally friendly option if electrocatalysts with low overpotentials and long-term stability are…
Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activation of inert N-N bond requires multiple complex charge…
Artificially twisted heterostructures of semiconducting transition metal dichalcogenides (TMDs) offer unprecedented control over their electronic and optical properties via the spatial modulation of interlayer interactions and structural…
The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag,…
This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER).…
Moir\'e patterns with a superlattice potential can be formed by vertically stacking two layered materials with a relative twist or lattice constant mismatch. The moir\'e superlattice can generate flat bands that result in new correlated…
MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despite fluctuations in sources such as wind and solar. Electrocatalysts play a key role in hydrogen…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…
Magnesium hydride (MgH2) is the mostly used material for solid-state hydrogen storage. However, their slow kinetics and highly unfavorable thermodynamics make them unsuitable for the practical applications. The current study describes the…
Moir\'e materials have emerged as a rich platform for exploring strong correlation effects in low dimensions, with twisted bilayer graphene (TBG) as a paradigmatic example. To distill the essential ingredients driving moir\'e-induced…
Photocatalytic nitrogen fixation is an important pathway for carbon neutralization and sustainable development. Inspired by nitrogenase, the participation of molybdenum can effectively activate nitrogen. A novel Ti/Mo composites…
In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2,…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
The design and development of inexpensive highly efficient electrocatalysts for hydrogen production, underpins several emerging clean-energy technologies. In this work, for the first time, molybdenum disulfide (MoS2) nanodots have been…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…