Mechanistically Interpretable Artificial Intelligence for Designing Oxygen Electrocatalysts
Advanced Materials, EarlyView.Mechanistically interpretable artificial intelligence screens nearly seven million perovskite compositions and identifies key descriptors—d‐p hybridization and densification resistance—that govern oxygen electrocatalysis. The discovered BaCo0.8Nb0.1Zr0.1O3‐δ achieves a record 2.68 W cm−2 peak power density at 600°C with over 500 h of durable operation ...
Xueyu Hu +15 more
wiley +1 more source
True Closed‐Loop Recyclable Hydrogels Enabled by Imine Boronic Ester Crosslinking
Advanced Materials, EarlyView.Subtle molecular differences in imine boronic ester crosslinkers profoundly influence hydrogel properties. 2‐formylphenylboronic acid crosslinkers form previously undisclosed 3‐amino‐benzoxaborole heterocycles, enhancing elasticity despite lower crosslinking density compared to their 4‐formylphenylboronic acid counterparts.
Jenna A. King +5 more
wiley +1 more source
Escaping the Scaling Relationships in Oxygen Reduction Catalysis: Implications for PEM Fuel Cells
Advanced Materials, EarlyView.Escaping the scaling relationships of the oxygen reduction reaction is vital for hydrogen fuel cells. This outlook examines how interfacial heterogeneity, spanning the subsurface lattice, chemisorption layer, and near‐interface solvation volume, mechanistically decouples intermediate binding energetics.
Muhammad Bilal Wazir +2 more
wiley +1 more source
Advanced Materials, EarlyView.Mixed‐cation lead mixed‐halide perovskites suffer from structural instabilities linked to nanoscale heterogeneity. To probe this non‐destructively, a low‐dose, concurrent 4D‐STEM and EDX methodology has been developed. Examining a (FA0.83Cs0.17)Pb(I0.8Br0.2)3 film revealed a complex mosaic of coexisting crystal structures. Crucially, local deficiencies
Jinseok Ryu +6 more
wiley +1 more source
Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set. [PDF]
J Chem Theory ComputHughes WB, Popescu MV, Paton RS.
europepmc +1 more source
Cu‐Pd Dual Single Atoms Promoting Selective CO2 Photoreduction to C2 Products in Seawater
Advanced Materials, EarlyView.Cu and Pd dual single atoms anchored on TiO2 cooperatively enhance C─C coupling during CO2 photoreduction in seawater. Under xenon‐light irradiation and without a sacrificial reagent/alkaline trapping agent, the catalyst achieves highly selective acetic acid formation.
Elhussein M. Hashem +15 more
wiley +1 more source
Computational Estimation of Temperature-Dependent Gas Entropy of Hydrogen Isotopologues. [PDF]
ACS OmegaStratton BJ, Yildirim E, Middleburgh SC.
europepmc +1 more source
Advanced Materials, EarlyView.Gold‐stabilized copper suppresses hydroxide‐driven deactivation during anodic hydrogen evolution from furfural. Pairing this low‐potential anode with CO‐to‐ethylene electroreduction enables sub‐1 V operation at 400 mA cm−2, high single‐pass CO conversion, and co‐production of ethylene, furoic acid, and a separate hydrogen stream.
Sungjin Park +18 more
wiley +1 more source
Econophysics and the Landauer Principle: A Redefinition of Economic Temperature. [PDF]
Entropy (Basel)Bormashenko E, Shendrik I.
europepmc +1 more source
Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models
Advanced Materials, EarlyView.Leveraging literature data, we build a large‐language‐model‐driven workflow that extracts synthesis steps from 4407 papers, retrieves similar precedents, and generates candidate solid‐state synthesis recipes. The system benchmarks against ground‐truth and then operates in a closed loop with experiments to synthesize oxy‐selenide electrolyte materials ...
Dong Won Jeon +9 more
wiley +1 more source