Results 171 to 180 of about 2,087,240 (340)
Angewandte Chemie, EarlyView.A combination of ab initio molecular dynamics simulations and density functional theory calculations clarifies the pH‐dependent origin of the selectivity of nitrate reduction on Cu(100). ABSTRACT We investigate the nitrate reduction reaction (NO3 RR) on the Cu(100) surface using grand‐canonical density functional theory (GC‐DFT) under constant ...
Ebrahim Tayyebi, Kai S. Exner
wiley +2 more sources
Study on the Flexural Performance of Ultrahigh-Performance Concrete-Normal Concrete Composite Slabs. [PDF]
Materials (Basel)Sun Z, Li X, Liu C.
europepmc +1 more source
Advanced Energy Materials, EarlyView.The borate‐based cobalt‐iron catalyst promotes selective oxidation of water rather than chlorine evolution reaction during electrolysis of seawater. When integrated into a zero‐gap electrolyzer prototype, this catalyst supports robust splitting of artificial seawater into oxygen and hydrogen on an extended timescale.
Ananta R. Fareza +10 more
wiley +1 more source
Angewandte Chemie, EarlyView.Dual‐atom catalysts (DACs) for oxygen reduction reaction (ORR), where the dissociative mechanism dominates, show a dual‐Sabatier optima volcano map, diverging from the classical single‐peak volcano of the associative mechanism. Potential‐dependent microkinetic modeling and interpretable machine learning rationalize experimental data and provide design ...
Jin Liu +3 more
wiley +2 more sources
Advanced Energy Materials, EarlyView.Molecular dynamics simulations with machine learning potentials, combined with experiments, reveal how interlayer metals govern Li alloying and crystallization in zero‐excess lithium batteries. Mg and Zn promote solid‐solution alloy‐mediated pathways that influence Li diffusion and structural uniformity, while Bi forms ordered intermetallics with more ...
Neubi F. Xavier Jr. +10 more
wiley +1 more source
Angewandte Chemie, EarlyView.Pareto optimal compositions of alloy catalyst for oxygen reduction reaction are uncovered through multi‐objective Bayesian optimization of activity, stability, and material cost in an eight‐element high‐entropy alloy composition space. The substantial Pareto front obtained is compared to experimental literature and analyzed to elucidate the roles and ...
Mads K. Plenge +4 more
wiley +2 more sources
Flexural Behavior of Composite Slab
Advances in Research, 2015 Khaled El-Sayed, Nader Nabih, Ayat Taha
openaire +1 more source
Advanced Energy Materials, EarlyView.A thin gold nanolayer on lithium metal enables stable and uniform lithium plating in solid‐state batteries, enabling nearly 1 year and 11 months of continuous operation. The conductive coating lowers interfacial resistance, suppresses dendrite growth, and improves cycling stability, attributed to homogeneous deposition of Li+ on the gold layer ...
Natalia Voronina +10 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu +5 more
wiley +1 more source