Results 151 to 160 of about 15,563,687 (262)

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source

Finite-time thermodynamics: A journey beginning with optimizing heat engines

In this paper, we summarize the historical development of finite-time thermodynamics and review the current state of research over the past two decades in this field, focusing on fundamental constraints of finite-time thermodynamic cycles, optimal ...
Zhao, Xiu-Hua, Ma, Yu-Han
core  

Harnessing Phase Separation for the Development of High‐Performance Hydrogels

Advanced Science, EarlyView.
ABSTRACT Hydrogels are indispensable for the development of next‐generation bioelectronics, soft robotics, and biomedical devices, where their mechanical properties determine performance and reliability. Among strategies to enhance hydrogel mechanics, phase separation enables controlled heterogeneity resulting in gel networks that are reinforced by ...
Yue Shao, Yiming Ma, Baihao Shao, Molly M. Stevens   +3 more
wiley   +1 more source

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

Advanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Multiferroic‐Centric Materials and Systems Engineering for Battery Applications: An Insight Into Mechanisms, Strategies, and Characterizations

Advanced Science, EarlyView.
Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su, Yanda Zhu, Hao Peng, Manman Li, Xuzihan Zhang, Meixiao Wu, Siyuan Zhang, Yuhan Zeng, Jiwen Liao, Ming Luo, Hetaishan Huang, Yutong Wang, Sean Li, Wenxian Li   +13 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Phase‐Resolved Dual Control of Phenol Photodissociation at the Air–Water Interface From Structure‐Resolved Statistics

Advanced Science, EarlyView.
Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin, Jialing Shi, Jinping Zhao, Chengjun Li, Yongbo Xie, Benkun Tan, Da Wang, Ziyun Wang, Yu Mao   +8 more
wiley   +1 more source