Results 231 to 240 of about 280,628 (331)

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

open access: yesAdvanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue   +6 more
wiley   +1 more source

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

open access: yesAdvanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li   +8 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

open access: yesAdvanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan   +8 more
wiley   +1 more source

Modulating the Charge Transfer Channels via Constructing Charge‐Assisted Hydrogen‐Bonded Organic Frameworks for Enhanced Photosynthesis of Hydrogen Peroxide

open access: yesAdvanced Science, EarlyView.
This work reports a strategy of engineering charge‐assisted hydrogen bonds to tailor charge transfer channels in HOFs, significantly improving their performance in photocatalytic H2O2 production. ABSTRACT The production of H2O2 via artificial photosynthesis is often limited by inefficient charge‐carrier separation, causing significant charge ...
Yajun Zhao   +7 more
wiley   +1 more source

Home - About - Disclaimer - Privacy