Metal Catalysts
Bimetallics, high-entropy alloys, supported metals, and active-site descriptors for thermal reactions.
Application / Thermal Catalysis
AI-enabled thermal catalysis from active site to reactor scale.
DeepChemIQ integrates first-principles simulation, machine learning, catalyst characterization, and packed-bed reactor CFD to accelerate catalyst discovery, optimization, and scale-up.
AI
Multiscale EngineDFT → MKM → CFD → Digital Twin
What we do
Thermal catalysis design across materials, mechanisms, and reactors.
We connect atomistic catalyst models with experimental characterization and reactor-scale predictions, enabling faster decisions for catalyst screening, mechanism validation, and process design.
Zeolites
Cu/SSZ-13, CHA-type frameworks, isolated metal ions, multinuclear sites, and acid-site effects.
Porous Materials
Support design, pore environments, diffusion effects, and catalyst accessibility.
Electrified Thermal Catalysis
External fields, local electric fields, microwave heating, field-dipole effects, and nonuniform hot spots.
Workflow
A closed-loop engine for catalyst innovation.
01
Active-Site Chemistry
DFT calculations map adsorption, reaction energetics, transition states, and electronic descriptors.
02
AI Catalyst Design
Forward ML predicts catalyst properties while inverse models propose new metal, alloy, zeolite, and porous candidates.
03
Characterization Link
XRD, XPS, XANES, and EXAFS connect simulated structures with measurable catalyst fingerprints.
04
Reactor Digital Twin
Microkinetics are coupled with CFD to predict packed-bed transport, conversion, hot spots, and scale-up.
Digital twin
Packed-bed reactor CFD for realistic thermal scale-up.
Couple reaction kinetics with heat transfer, mass transport, gas flow, microwave or conventional heating, and catalyst-bed geometry to predict conversion, energy efficiency, and scale-dependent reactor behavior.
DFTactive-site energetics
MKMreaction networks
CFDreactor transport
AIinverse optimization
Thermal catalysis applications we support.
Ammonia decomposition for hydrogen
NO and NH3 oxidation on zeolites
Metal and bimetallic catalyst discovery
Electric-field-enhanced thermal catalysis
Microwave-heated packed-bed reactors
Porous catalyst and support optimization
Ready to design better thermal catalysts?
Partner with DeepChemIQ to connect catalyst discovery, characterization, and reactor-scale optimization.
Start a Collaboration