Project Description

This Ph.D. project aims to investigate electrocatalytic systems for the selective conversion of CO₂ into C₂+ fuels and chemicals under industrially relevant reaction conditions. While substantial progress has been achieved under ambient conditions, the mechanistic pathways governing electrochemical C-C coupling at elevated temperatures and pressures remain poorly understood. This project will address this gap by systematically examining how temperature, pressure, and electrochemical potential influence catalytic activity, selectivity, Faradaic efficiency, and the overall reaction network of CO₂ hydrogenation to C₂+ products.

Continuous-flow electrochemical platforms, including gas-diffusion-electrode (GDE)-based flow reactors, will be employed to operate under moderate-to-high temperature and pressure conditions (where both intrinsic kinetics and transport phenomena play a role). The research will combine detailed mechanistic analysis with data-driven screening of electrocatalytic materials to identify systems that promote efficient C-C coupling. Particular emphasis will be placed on quantifying surface coverages of key intermediates and adsorbed hydrogen, and on determining how their relative populations govern C-C coupling versus competing hydrogenation pathways.

A central component of the project will be the development of microkinetic models to elucidate elementary reaction steps and identify dominant pathways across temperature-pressure-potential parameter space. These models will be integrated with mass transport modeling to account for multiphase effects, including gas-liquid-solid transport, local concentration gradients, and interfacial phenomena. This framework will ensure that observed catalytic behavior is interpreted in terms of intrinsic kinetics under realistic operating conditions.

To accelerate discovery and enable systematic exploration of the high-dimensional parameter space, an AI/ML-assisted research workflow will be incorporated. Machine learning models will be used to analyze experimental and modeling data, identify key descriptors governing C₂+ selectivity, and guide the selection of catalytic systems and operating conditions.

The overall expected outcome is a predictive, mechanism-driven understanding of electrochemical CO₂ conversion to C₂+ products under high-temperature, high-pressure conditions, enabling selective and efficient production of fuels and chemicals.