Results 151 to 160 of about 25,426 (293)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

A New Metal‐Ester Bonding Motif for the Synthesis of Hybrid Molecular Catalysts on Metal Oxide Supports Leads to Tunable Reactivity

Angewandte Chemie, EarlyView.
This work reports a new metal–ester bonding strategy for anchoring molecular catalysts to metal oxide supports, achieving exceptionally high surface loadings. Catalyst reactivity is predictably tuned by the support's properties, enabling control over electronic behavior and reaction pathways, thus opening new possibilities for designing highly ...
Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Laura C. Maybach, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci   +7 more
wiley   +2 more sources

Pyridine‐Isomerism‐Driven Spin Engineering at a COP‐Fe3O4 Interface for High‐Performance Oxygen Reduction Electrocatalysis

Advanced Energy Materials, EarlyView.
Strategically adjusting the pyridine nitrogen position in the polymer matrix (pyridine isomerism) intensifies its interaction with embedded Fe3O4 nanocrystals. This enhanced interaction induces a spin‐state transition in Fe from low‐spin to intermediate‐spin, accompanied by refined d‐orbital properties.
Ruiqi Cheng, Xiaodong Lin, Qi Li, Yueying Chu, Xia Li, Huihuang Fang, Lin Zeng, Xinlin Hong, Alexandru Vlad, Guangchao Li, Feng Deng, Kwok‐yin Wong   +11 more
wiley   +1 more source

Unifying Scaling Relations and Multiple Reaction Mechanisms for Screening Transition Metal‐Doped Co3O4 for Oxygen Evolution Reaction

Angewandte Chemie, EarlyView.
Doped Co3O4 climbs a mechanistic volcano: transition‐metal substitution reshapes the OER activity landscape, while multiple competing reaction mechanisms govern the volcano trends across different dopants. ABSTRACT Accelerating the discovery of oxygen‐evolution reaction (OER) catalysts requires high‐throughput screening strategies combining descriptor ...
Kapil Dhaka, Hatem M. A. Amin, Davide Beschi, Dana Schellenburg, Benjamin Mockenhaupt, Stephan Barcikowski, Stephan Schulz, Kai S. Exner   +7 more
wiley   +2 more sources

Complex Iridium Oxides Converge In Structure And Reactivity During Acidic Oxygen Evolution Electrocatalysis

Advanced Energy Materials, EarlyView.
Ir‐based double perovskites restructure during acidic oxygen evolution electrocatalysis through dissolution of non‐Ir cations and convergence toward IrOx active‐site motifs with similar structure and intrinsic activity across compositions. The identity of the dissolving cations controls dissolution and surface reconstruction kinetics, clarifying how ...
Harrison H. Lippie, Xun Zhan, Kevin C. Matthews, Arya M. Balasubramanian, Jamie H. Warner, Joaquin Resasco   +5 more
wiley   +1 more source

Nickel Selenides in Electrocatalysis: Coupled Formate and Hydrogen Production Through Methanol Oxidation Reaction

The hydrogen economy, associated with electrochemical water splitting, represents a promising pathway to mitigate reliance on fossil fuels. However, the efficiency of this process is constrained by the sluggish oxygen evolution reaction (OER) at the ...
Yi Ma, Ning Jian, Huan Ge, Junshan Li, Hong Tu, Yan Zhong, Caihong Zhang, Yong Zhang, Zhihao Yang   +8 more
core   +1 more source

MXenes in electrocatalysis

Herein, the general concepts of low-temperature fuel cells and electrolyzers are discussed, with particular attention to MXene-based electrocatalysts. Low-temperature fuel cells in conjunction with electrolyzers are crucial technologies for the desired hydrogen economy since they have the potential to provide clean energy to portable devices ...
Pastor Tejera, Elena María, Delgado, Stefan, Remedios Díaz, Yapci, Castilla Silvestre, Abraham, González Rodríguez, Modesto, García, Gonzalo   +5 more
openaire   +2 more sources

Advancements in Graphdiyne‐Based Multiscale Catalysts for Green Hydrogen Energy Conversion

Advanced Intelligent Discovery, EarlyView.
This review systematically explores the fundamental characteristics of graphdiyne (GDY), cutting‐edge field of GDY‐based multiscale catalysts within sustainable energy conversion systems.Special emphasis is placed on the structure‒property relationships in different reactions.
Qian Xiao, Lu Qi, Siao Chen, Yurui Xue
wiley   +1 more source

Programmable Solid‐Electrolyte Interfaces for Efficient and Selective Electrochemical Hydrogenations

Angewandte Chemie, EarlyView.
Poly(ionic liquid) binders are shown to actively control the electrode microenvironment, strongly enhancing electrochemical hydrogenation compared to traditional binders. The work redefines the binder as an active component of catalytic electrode design, reshaping local potential gradients and interfacial ion distribution to modulate adsorbed H ...
Anastasios Orestis Grammenos, Jessica Brandt, Yu Zhang, Zeen Wu, Mateusz M. Marzec, Sotirios Sotiropoulos, Piotr Jeleń, Jiayin Yuan, Markus Antonietti, Mateusz Odziomek   +9 more
wiley   +2 more sources

FastCat: Autonomous Discovery of Multielement Layered Double Hydroxide Alloy Catalysts for Alkaline Oxygen Evolution Reaction

Advanced Intelligent Discovery, EarlyView.
A machine learning‐guided self‐driving laboratory screened over 500 nickel‐based layered double‐hydroxide catalysts for alkaline oxygen evolution. Out of the eight metals, the robot uncovered a quaternary Ni–Fe–Cr–Co catalysts requiring only 231 mV overpotential to reach 20 mA cm−2.
Nis Fisker‐Bødker, Enzo Raffaele Moretti, Jin Hyun Chang, Tejs Vegge   +3 more
wiley   +1 more source