Operando Mössbauer Spectroscopic Tracking the Metastable State of Atomically Dispersed Tin in Copper Oxide for Selective CO2 Electroreduction

R Chen, J Zhao, Y Li, Y Cui, YR Lu… - Journal of the …, 2023 - ACS Publications
Metastable state is the most active catalyst state that dictates the overall catalytic
performance and rules of catalytic behaviors; however, identification and stabilization of the …

Theoretical Perspective on Operando Spectroscopy of Fluxional Nanocatalysts

P Poths, AN Alexandrova - The journal of physical chemistry …, 2022 - ACS Publications
Improvements in operando spectroscopy have enabled the catalysis community to
investigate the dynamic nature of catalysts under operating conditions with increasing detail …

Simulating Structural Dynamics of Metal Catalysts under Operative Conditions

Y Gao, B Zhu - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Structural reconstructions of metal catalysts have been recognized as common phenomena
during catalytic reactions, which play a key role in their activities in heterogeneous catalysis …

Binary catalytic systems constructed by porphyrin cobalts (II) with confining nano-region and Zn (OAc) 2 for oxygenation of cycloalkanes with O2 in relay mode

JY Ni, SZ Cong, L Ning, M Wang, HM Shen, YB She - Molecular Catalysis, 2022 - Elsevier
To produce partly oxygenated products of cycloalkanes utilizing O 2 in high-efficiency and
high-selectivity, binary catalytic systems possessing bimetallic centers were constructed …

Understanding the Dynamic Aggregation in Single‐Atom Catalysis

L Liu, T Chen, Z Chen - Advanced Science, 2024 - Wiley Online Library
The dynamic response of single‐atom catalysts to a reactive environment is an increasingly
significant topic for understanding the reaction mechanism at the molecular level. In …

[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

X Zhang, P Zheng, Y Ma, Y Jiang, H Li - Materials & Design, 2022 - Elsevier
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …

Thermodynamic Equilibrium versus Kinetic Trapping: Thermalization of Cluster Catalyst Ensembles Can Extend Beyond Reaction Time Scales

P Poths, S Vargas, P Sautet, AN Alexandrova - ACS Catalysis, 2024 - ACS Publications
The fluxionality of sub-nanocluster catalysts is essential to understand their behavior at an
atomistic level. Up until now, when it has been considered, fluxionality has been treated …

[HTML][HTML] Dynamic catalysis of sub-nanometer metal clusters in oxygen dissociation

FQ Gong, YX Guo, QY Fan, J Cheng - Next Nanotechnology, 2023 - Elsevier
When the catalyst size decreases down to the nanometer or even sub-nanometer scale,
their geometric and electronic structures are very different from the bulk materials …

Exploring Through-Space Charge Transfer-Mediated Optoelectrochemical Properties of Dual-State Luminescent Aliphatic Polymers and Optoelectronic Responses …

D Chowdhury, N Hassan, S Roy, MDH Sanfui… - Langmuir, 2024 - ACS Publications
Herein, natural-synthetic hybrid dual-state luminescent conducting polymers
(DLCPs/DLCP1–DLCP8) possessing significant optoelectrochemical properties are …

Fluxionality of Electronic Structures of Supported Metal Catalysts Driven by the Fluctuational Electronic Configurations of the Substrate

Y Zhang, H Cai, ZK Han, H Li… - The Journal of Physical …, 2024 - ACS Publications
Electronic structures play a key role in the activities of supported metal catalysts. In this work,
by using the ab initio molecular dynamics simulations and density functional theory …