Related papers: Combining first-principles modeling and symbolic r…
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$_2$…
Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop…
Catalysts for oxygen reduction and evolution reactions are at the heart of key renewable energy technologies including fuel cells and water splitting. Despite tremendous efforts, developing oxygen electrode catalysts with high activity at…
This study addresses a fundamental, yet overlooked, gap between standard theory and empirical modelling practices in the OLS regression model $\boldsymbol{y}=\boldsymbol{X\beta}+\boldsymbol{u}$ with collinearity. In fact, while an estimated…
M-N-C single-atom catalysts (SACs) have emerged as a potential substitute for the costly platinum-group catalysts in oxygen reduction reaction (ORR). However, several critical aspects of M-N-C SACs in ORR remain poorly understood, including…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
MoS2 nanostructures are promising catalysts for proton-exchange-membrane (PEM) electrolyzers to replace expensive noble metals. Their broadscale application demands high activity for the hydrogen evolution reaction (HER) as well as robust…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
MoS2 are facile, stable, non-toxic, affordable materials with reasonable price, and have exhibit its superior potential in catalysis, sensing, opt electrochemical, environmental relate application1, etc. Modification of MoS2 materials has…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
One of the great challenges facing atomically dispersed catalysts, including single-atom catalyst (SAC) and double-atom catalyst (DAC) is their ultra-low metal loading (typically less than 5 wt%), basically limiting the practical catalytic…
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we…
Chemical energy storage is an attractive solution to secure a sustainable energy supply. It requires an electrocatalyst to be implemented efficiently. In order to rationally improve the electrocatalyst materials and thereby the reaction…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
The catalytic sites of MoS$_{2}$ monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and defective areas on the basal plane of…
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…
High-temperature solid oxide electrolysis cells (SOECs) are a potential core power-to-X (P2X) technology due to their unparalleled system efficiencies, that can exceed 85 % when excess heat from exothermic downstream processes is available.…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…