Bridging the complexity gap in computational heterogeneous catalysis with machine learning
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …
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 …
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 …
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
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 …
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 …
importance to improve their oxygen reduction reaction (ORR) activity. In this work …
Redox catalysts for chemical loo** methane conversion
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 …
and chemicals for the future. Among various methane conversion techniques, chemical …
Direct observation of accelerating hydrogen spillover via surface-lattice-confinement effect
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 …
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 …
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 …
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
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 …
carbides such as Mo and W carbides. It has been shown that these are active and selective …