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 …

Modeling, optimization and understanding of adsorption process for pollutant removal via machine learning: Recent progress and future perspectives

W Zhang, W Huang, J Tan, D Huang, J Ma, B Wu - Chemosphere, 2023 - Elsevier
It is crucial to reduce the concentration of pollutants in water environment to below safe
levels. Some cost-effective pollutant removal technologies have been developed, among …

Essential features of weak current for excellent enhancement of NOx reduction over monoatomic V-based catalyst

D Zheng, K Liu, Z Zhang, Q Fu, M Bian, X Han… - Nature …, 2024 - nature.com
Human society is facing increasingly serious problems of environmental pollution and
energy shortage, and up to now, achieving high NH3-SCR activity at ultra-low temperatures …

Machine-learning-assisted optimization of a single-atom coordination environment for accelerated fenton catalysis

H Fu, K Li, C Zhang, J Zhang, J Liu, X Chen, G Chen… - ACS …, 2023 - ACS Publications
Machine learning (ML) algorithms will be enablers in revolutionizing traditional methods of
materials optimization. Here, we broaden the use of ML to assist the construction of Fenton …

FeP nanoparticles highly dispersed on N, P-doped petaloid carbon nanosheet: Interface engineering and boosted intrinsic ORR activity

LH Xu, PC Che, XJ Zhang, S Cosnier, D Shan - Applied Surface Science, 2023 - Elsevier
Modulating the surface structure and intrinsic activity of iron phosphides (FeP) is of great
importance to improve their oxygen reduction reaction (ORR) activity. In this work …

Redox catalysts for chemical loo** methane conversion

X Zhang, R Liu, T Liu, C Pei, J Gong - Trends in Chemistry, 2023 - cell.com
Methane is a promising candidate to achieve a crude-oil-independent supply of energy fuels
and chemicals for the future. Among various methane conversion techniques, chemical …

Direct observation of accelerating hydrogen spillover via surface-lattice-confinement effect

Y Liu, R Zhang, L Lin, Y Wang, C Liu, R Mu… - Nature …, 2023 - nature.com
Uncovering how hydrogen transfers and what factors control hydrogen conductivity on solid
surface is essential for enhancing catalytic performance of H-involving reactions, which is …

Electronic asymmetry of lattice oxygen sites in ZnO promotes the photocatalytic oxidative coupling of methane

M Sun, Y Chen, X Fan, D Li, J Song, K Yu… - Nature …, 2024 - nature.com
Photocatalytic oxidative coupling of methane with oxygen is promising to obtain valuable
muti-carbon products, yet suffering low reactivity. Here, we apply cerium modifications on …

Performance and reaction mechanism of Mg-doped and Li-doped La2O3 catalysts in oxidative coupling of methane: DFT and experiment study

N Sun, J Zhang, L Ling, P Niu, R Zhang, L Jia, D Li… - Fuel, 2023 - Elsevier
Abstract Lanthanum oxide (La 2 O 3) catalyst is a promising catalytic system for oxidative
coupling of methane (OCM) reaction, while low activity for methane dissociation restricts its …

Toward the Rational Design of More Efficient Mo2C Catalysts for Hydrodeoxygenation–Mechanism and Descriptor Identification

R Meena, JH Bitter, H Zuilhof, G Li - ACS catalysis, 2023 - ACS Publications
Viable alternatives to scarce and expensive noble-metal-based catalysts are transition-metal
carbides such as Mo and W carbides. It has been shown that these are active and selective …