Bridging the complexity gap in computational heterogeneous catalysis with machine learning

T Mou, HS Pillai, S Wang, M Wan, X Han… - Nature Catalysis, 2023 - nature.com
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …

Structured catalysts and catalytic processes: transport and reaction perspectives

C Pei, S Chen, D Fu, ZJ Zhao, J Gong - Chemical Reviews, 2024 - ACS Publications
The structure of catalysts determines the performance of catalytic processes. Intrinsically, the
electronic and geometric structures influence the interaction between active species and the …

Operando Electron Microscopy of Catalysts: The Missing Cornerstone in Heterogeneous Catalysis Research?

SW Chee, T Lunkenbein, R Schlögl… - Chemical …, 2023 - ACS Publications
Heterogeneous catalysis in thermal gas-phase and electrochemical liquid-phase chemical
conversion plays an important role in our modern energy landscape. However, many of the …

Multi-site catalysis of high-entropy hydroxides for sustainable electrooxidation of glucose to glucaric acid

X Wu, ZJ Zhao, X Shi, L Kang, P Das, S Wang… - Energy & …, 2024 - pubs.rsc.org
The glucose electrooxidation reaction (GOR) is an environmentally benign way to generate
high value-add glucaric acid. However, a lack of suitable catalysts for the GOR limits …

In-situ/operando Raman techniques for in-depth understanding on electrocatalysis

M Chen, D Liu, L Qiao, P Zhou, J Feng, KW Ng… - Chemical Engineering …, 2023 - Elsevier
Recently, the electrocatalysis has attracted increasing attention for the sustainable
development of society, which has been applied for energy harvesting/storage and pollution …

Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst

Z Chen, Z Liu, X Xu - Nature Communications, 2023 - nature.com
Hemilability is an important concept in homogeneous catalysis where both the reactant
activation and the product formation can occur simultaneously through a reversible opening …

Interfacial component coupling effects towards precise heterostructure design for efficient electrocatalytic water splitting

J Liu, X Yang, F Si, B Zhao, X **, L Wang, J Zhang… - Nano Energy, 2022 - Elsevier
Electrocatalytic water splitting is an appealing method for generating renewable hydrogen.
In acidic media, noble metals are commonly used as electrocatalysts, whereas in alkaline …

Quantitatively determining surface–adsorbate properties from vibrational spectroscopy with interpretable machine learning

X Wang, S Jiang, W Hu, S Ye, T Wang… - Journal of the …, 2022 - ACS Publications
Learning microscopic properties of a material from its macroscopic measurables is a grand
and challenging goal in physical science. Conventional wisdom is to first identify material …

Metal‐Organic Framework (MOF)‐Based Clean Energy Conversion: Recent Advances in Unlocking its Underlying Mechanisms

Z Zhu, J Duan, S Chen - Small, 2024 - Wiley Online Library
Carbon neutrality is an important goal for humanity. As an eco‐friendly technology,
electrocatalytic clean energy conversion technology has emerged in the 21st century …

Insight into the Dynamic Evolution of Supported Metal Catalysts by In Situ/Operando Techniques and Theoretical Simulations

Y Nian, X Huang, M Liu, J Zhang, Y Han - ACS Catalysis, 2023 - ACS Publications
With the rapid development of in situ/operando characterization technologies and theoretical
simulation methods, researchers found that the catalyst can be changed dynamically along …