Related papers: Combining first-principles modeling and symbolic r…
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,…
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…
Development of cost-effective hydrogen evolution reaction (HER) catalysts with outstanding catalytic activity, replacing cost-prohibitive noble metal-based catalysts, is critical for practical green hydrogen production. A popular strategy…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…
The development of efficient and cost-effective catalysts for clean energy conversion remains a central challenge in materials science. Although platinum serves as the benchmark catalyst, its scarcity and high cost hinder large-scale…
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N$_{4}$-C (TM = Fe and Co), using the effective screening medium method combined with the…
Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
Electrochemical water splitting is an environmentally friendly technology to store renewable energy in the form of chemical fuels. Among the earth-abundant first-row transition metal-based catalysts, mixed Ni-Fe oxides have shown promising…
The correlation between ex situ electronic conductivity, oxygen vacancy content, flat-band potential (Efb), and the oxygen evolution reaction (OER) activity for a wide range of perovskite compositions are investigated experimentally and…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Electrocatalytic water splitting, which produces hydrogen and oxygen through water electrolysis, is a promising method for generating renewable, carbon-free alternative fuels. However, its widespread adoption is hindered by the high costs…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
The rational design of bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is essential for achieving efficient and cost-effective overall water splitting. Atomically dispersed…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
The efficiency of $H_2$ production via water electrolysis is typically limited to the sluggish oxygen evolution reaction (OER). As such, significant emphasis has been placed upon improving the rate of OER through the anode catalyst. More…
Although rutile RuO2 has been a well-known and almost the best oxygen evolution reaction (OER) catalyst, the OER properties for the similar rutile oxide OsO2 with the same group element with Ru have been unknown, mainly due to long-standing…
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,…
Inter-site interactions between single atom catalysts (SACs) in the high loading regime are critical to tuning the catalytic performance. However, the understanding on such interactions and their distance dependent effects remains elusive,…