Related papers: Moir\'e metal for catalysis
Molybdenum disulfide (MoS2) has emerged as a promising, cost-effective catalyst for hydrogen production via water splitting. We investigate the structural and electrocatalytic properties of MoS2 thin films deposited on different substrates…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Moir\'e superlattices in twisted two-dimensional materials have generated tremendous excitement as a platform for achieving quantum properties on demand. However, the moir\'e pattern is highly sensitive to the interlayer atomic registry,…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Efficient and selective CO2 electroreduction into value-added chemicals and fuels emerged as a significant approach for CO2 conversion, however, it relies on catalysts with controllable product selectivity and reaction paths. In this work,…
Moir\'e systems provide a rich platform for studies of strong correlation physics. Recent experiments on hetero-bilayer transition metal dichalcogenide (TMD) Moir\'e systems are exciting in that they manifest a relatively simple model…
Molybdenum sulfide (MoS$_2$) has attracted significant attention due to its great potential as a low-cost and efficient catalyst for the hydrogen evolution reaction. Developing a facile, easily upscalable, and inexpensive approach to…
Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…
We computationally investigate the catalytic potential of MoSe$_2$, WS$_2$, and WSe$_2$ nanoribbons and nanosheets for the partial hydrogenation of CO$_2$ to methanol by comparing their electronic, adsorption, and defect properties to…
Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…
Developing cost-effective and high-performance electrodes is critical for advancing hydrogen (H$_2$) production through electrochemical water splitting. In this study, we present a novel electrode design by depositing a $\beta$-MnO$_2$…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…
Moir\'e superlattices of tunable wavelengths and the further developed moir\'e of moir\'e systems, by artificially assembling two-dimensional (2D) van der Waals (vdW) materials as designed, have brought up a versatile toolbox to explore…
TiFe alloys are attractive compounds for solid-state stationary hydrogen storage. They can absorb hydrogen gas reversibly at near ambient temperatures and practical pressures with high volumetric capacities surpassing that of cryogenically…
Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
Water splitting is unanimously recognized as environment friendly, potentially low cost and renewable energy solution based on the future hydrogen economy. Especially appealing is photo-catalytic water splitting whereby a suitably chosen…