An intelligent catalyst discovery and
electrolysis optimization system for the production of green
hydrogen, consisting of: • a
schematic water
electrolysis unit configured to simulate the electrolytic splitting of water into
hydrogen and
oxygen by modeling the
hydrogen evolution reaction (HER) at a
cathode and the
oxygen evolution reaction (OER) at an
anode and enabling analysis of catalyst effectiveness in reducing energy input; • a catalyst
structure analysis unit configured to visualise and simulate atomic and molecular structures of candidate catalyst materials, including base metals,
transition metal-based nanostructures and two-dimensional materials, and to evaluate charge distribution, surface morphology and
active site behaviour; • a computational
modeling and simulation unit using
density functional theory (DFT) for
quantum simulations to evaluate the thermodynamic stability,
electronic structure, reaction
energetics and
adsorption energy of potential catalysts; • a
machine learning optimization module trained on simulated and experimental data, using supervised and
unsupervised learning models to determine optimal catalyst descriptors and predict catalytic activity, stability, and durability; • an
experimental validation and test interface comprising electrochemical test environments including three-
electrode cells and electrolyzers for performance benchmarking under realistic
electrolysis conditions and capable of
logging overvoltage, efficiency and degradation behavior; • an
energy integration unit configured to interface with
renewable energy systems, including photovoltaic systems, to dynamically power the electrolysis process and manage
energy consumption through a
power management subsystem; • a
data processing and control interface to manage cross-
system communication between
simulation, experimental, and
machine learning modules, enabling real-
time parameter tuning and
visualization of
system diagnostics; and • a secure storage and
logging unit adapted for storing
simulation data,
machine learning training sets and experimental results, with features for offline retrieval and integration with cloud platforms for collaborative research.