Results 161 to 170 of about 36,528 (258)

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

Advanced 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, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

NMR Signatures of Transition-Metal Nuclei: From Local Environments and Electronic Structures to Reactivity Descriptors in Molecular and Heterogeneous Catalysis. [PDF]

JACS Au
Berkson ZJ, Cao W, Gioffrè D, Kaul CJ, Lätsch L, Kakiuchi Y, Yakimov A, Copéret C.   +7 more
europepmc   +1 more source

A Triple‐Nanoparticle System for Controlled Graphene Nanosheet Stacking: Enabling K/Na‐Ion Battery Anodes with Ultra‐Fast Charging Exceeding Petroleum Vehicle Refueling

Advanced Science, EarlyView.
ABSTRACT Large‐ion (K, Na) battery systems mitigate uneven global lithium distribution, while their ability to attain recharge time shorter than refueling would remove the final barrier for secondary batteries to replace petroleum vehicles. However, their large‐ion chemistry makes ultra‐fast charging an even significant challenge.
Shukai Ding, Le Zhang, Hang Li, Yang Zhang, Guoquan Suo, Bin Han, Dongfeng Sun, Wenqi Zhao, Gaohui Du, Qingmei Su, Bingshe Xu, Zhen Xu, Wei Wang   +12 more
wiley   +1 more source

Active phase discovery in heterogeneous catalysis via topology-guided sampling and machine learning. [PDF]

Nat Commun
Zheng S, Zhang XM, Liu HS, Liang GH, Zhang SW, Zhang W, Wang B, Yang J, Jin X, Pan F, Li JF.   +10 more
europepmc   +1 more source

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

Advanced 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, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Valorisation of Greenhouse Gas for Commodity Chemical Production-Nitrous Oxide as Oxidising Agent for Heterogeneous Catalysis. [PDF]

ChemSusChem
Lee S, Park SJ, Lee J.
europepmc   +1 more source

Engineering Microbial Particles for Next‐Generation Biomedical Platforms

Advanced Science, EarlyView.
Microbe‐derived particles (MDPs), which include extracellular vesicles, outer membrane vesicles, inclusion bodies, polysaccharide particles, and virus‐like particles, represent a rapidly expanding category of bioinspired nanomaterials. With their natural origin, intrinsic biocompatibility, and highly programmable functionality, MDPs serve as a ...
Yuting Li, Yunjie Lu, Ziyan Huang, Jianjiang Chen, Yanbin Liu, Lei Qin, Chao Wang, Yumin Wu   +7 more
wiley   +1 more source

Surface steric effect in heterogeneous catalysis as the origin of the high activity induced by strong metal-support interactions. [PDF]

iScience
Valadez Huerta G, Hisama K, Sato K, Nagaoka K, Koyama M.   +4 more
europepmc   +1 more source

Functional Disorder at the Neural Interface: How Disordered Nanostructures Promote Proper Growth and Differentiation in In Vitro Neural Cultures

Advanced Science, EarlyView.
This work provides a practical guide for neuroengineers to design advanced neural interfaces, embracing and tailoring the concept of functional disorder. By bridging 2D and 3D in vitro models, this work highlights how non‐periodic, spatially heterogeneous, multiscale nanotopography can enable more physiologically relevant platforms for studying neural ...
F. Maita, E. Palmieri, I. Lucarini, L. Montaina, L. Maiolo   +4 more
wiley   +1 more source

Time-Domain NMR: Generating Unique Insights into the Characterization of Heterogeneous Catalysis in Liquid Phase. [PDF]

ACS Catal
Suekuni MT, D'Agostino C, Allgeier AM.
europepmc   +1 more source