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 …
A review on the different aspects and challenges of the dry reforming of methane (DRM) reaction
AGS Hussien, K Polychronopoulou - Nanomaterials, 2022 - mdpi.com
The dry reforming of methane (DRM) reaction is among the most popular catalytic reactions
for the production of syngas (H2/CO) with a H2: CO ratio favorable for the Fischer–Tropsch …
for the production of syngas (H2/CO) with a H2: CO ratio favorable for the Fischer–Tropsch …
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
Insights into interface engineering in steam reforming reactions for hydrogen production
Hydrogen demand is vigorously increasing due to its significant role in energy sources and
chemical reactants. Catalytic steam reforming for hydrogen production is considered as one …
chemical reactants. Catalytic steam reforming for hydrogen production is considered as one …
Surface chemistry and catalysis of oxide model catalysts from single crystals to nanocrystals
Fundamental understandings of surface chemistry and catalysis of solid catalysts are of
great importance for the developments of efficient catalysts and corresponding catalytic …
great importance for the developments of efficient catalysts and corresponding catalytic …
Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis
Heterogeneous catalysis plays a significant role in the modern chemical industry. Towards
the rational design of novel catalysts, understanding reactions over surfaces is the most …
the rational design of novel catalysts, understanding reactions over surfaces is the most …
Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties
The study presents an ab‐initio based framework for the automated construction of
microkinetic mechanisms considering correlated uncertainties in all energetic parameters …
microkinetic mechanisms considering correlated uncertainties in all energetic parameters …
Bayesian learning of chemisorption for bridging the complexity of electronic descriptors
Building upon the d-band reactivity theory in surface chemistry and catalysis, we develop a
Bayesian learning approach to probing chemisorption processes at atomically tailored metal …
Bayesian learning approach to probing chemisorption processes at atomically tailored metal …
Toward artificial intelligence in catalysis
Toward artificial intelligence in catalysis | Nature Catalysis Skip to main content Thank you for
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Prediction of adsorption energies for chemical species on metal catalyst surfaces using machine learning
Computational catalyst screening has the potential to significantly accelerate heterogeneous
catalyst discovery. Typically, this involves developing microkinetic reactor models that are …
catalyst discovery. Typically, this involves developing microkinetic reactor models that are …