NtombhleNkolokwane-wq/CO2-Catalyst-Screening

A computational screening platform that uses DFT (ORCA) to discover metal catalysts for converting CO₂ into valuable C2+ chemicals. Built with Python, Flask, MySQL, and ASE. Developed for the "Save the World" competition in Lesotho. # CO₂ Catalyst Screener A computational screening platform for discovering metal catalysts that convert CO₂ into valuable C2+ chemicals — built to **save the world**, one carbon bond at a time. --- ## 🌍 The Problem Carbon dioxide emissions are the primary driver of climate change. Turning CO₂ into useful fuels and chemicals is a crucial strategy to close the carbon cycle, but finding efficient, affordable catalysts for the key C–C bond‑formation step remains a grand challenge — especially in resource‑limited settings. --- ## 💡 Our Solution **CO₂ Catalyst Screener** is a fully automated computational laboratory. It uses quantum chemistry (DFT) to calculate the CO binding energy — a reliable descriptor of catalytic activity — on small metal clusters. A web dashboard then visualises the results, highlighting catalysts that mimic nature’s own enzymes. The entire workflow runs on a standard laptop, using only free, open‑source software. No physical lab, no supercomputer, no expensive licences. --- ## 🚀 Features - **Automated DFT calculations** with ORCA, driven by Python and ASE - **Catalyst descriptor database** (CO binding energy, d‑band centre) powered by MySQL - **Sabatier volcano plot** to instantly identify optimal catalyst candidates - **Bio‑inspired design** — directly compares synthetic metals to natural enzyme active sites - **Flask web dashboard** for interactive exploration and live results - **Modular engine** ready for high‑throughput screening of hundreds of materials --- ## 🛠 Tech Stack | Layer | Technology | |----------------|------------| | Computational | ORCA (DFT), ASE (Atomic Simulation Environment) | | Backend | Python, Flask | | Database | MySQL (via PyMySQL) | | Frontend | HTML, CSS (Flask templates, Matplotlib plots) | | Visualisation | Matplotlib, NumPy | | Environment | Windows / Linux, VS Code, Git | --- ## 📁 Project Structure co2_catalyst_screener/ ├── app/ # Flask web …