Research Projects

The proposed project aims to design and discover catalytically active molten salt media for methane valorization using an integrated computational and experimental approach. Methane, a key component of natural gas and a potent greenhouse gas, is widely available and can be a clean source of hydrogen and valuable chemicals. However, current methods like steam methane reforming (SMR) are energy-intensive and emit CO₂, while electrolysis remains cost-prohibitive. Methane pyrolysis offers a promising, CO₂-free alternative by producing hydrogen and solid carbon, but existing solid catalysts suffer from deactivation and limited selectivity. This drawback can be avoided if the reaction is performed in a molten medium. Molten metals have shown high methane conversions but are affected by corrosion, carbon contamination, and operational hazards. Molten salts, on the other hand, are thermally stable, tunable, and safer. While they have been explored for methane decomposition, their use for non-oxidative C–C coupling to produce C₂ hydrocarbons and hydrogen is still largely unexplored. This project aims to establish fundamental understanding and predictive design rules to guide the selection of molten salts for selective methane activation and C–C bond formation. We hypothesize that key physicochemical properties such as redox-active cations, Lewis acidity, oxidation state flexibility, and solvation behavior govern methane activation and intermediate stabilization. The project will identify these as quantitative descriptors and apply them to screen molten salt compositions rationally. The methodology integrates the following approaches: i) Ab initio molecular dynamics (AIMD) and static DFT simulations will be conducted on representative salt systems (e.g., KCl, MnCl₂–KCl) to compute methane activation and C–C coupling barriers. Enhanced sampling techniques (e.g., metadynamics) will be used to uncover reaction pathways and temperature-dependent behavior ii) key descriptors such as H adsorption energy, solvation shell structure, CH₄ diffusivity, and C–H/C–C barrier ratios will be derived from simulations across multiple salt systems, including ZnCl₂–KCl, CuCl–NaBr, and CaCl₂–KCl iii) ML models (e.g., random forest, GPR) will be trained using computed descriptors to predict methane conversion and C₂ selectivity across a broader range of binary and ternary salt mixtures. The most promising compositions will be shortlisted based on catalytic performance and operational constraints like melting point and volatility iv) selected salts will be synthesized and tested in a custom-built high-temperature bubble column reactor (800–1200 °C). Methane conversion, C₂ product selectivity, and hydrogen yield will be quantified using online gas chromatography, and carbon formation and salt stability will be assessed. This work is novel in its rational, descriptor-driven approach to molten salt design for selective methane valorization. By combining state-of-the-art simulations with data-driven screening and experimental validation, the project will build a robust framework for predicting catalytic activity in ionic media. The work will offer a scalable, low-emission alternative to SMR and a pathway to clean hydrogen and C₂ production without CO₂ emissions. It will benefit industries in natural gas utilization, hydrogen production, and carbon management, and serve as a platform for broader molten-media catalysis research.