(6bb) Modeling-Inspired Membrane and Particle Devices for Solar Fuels and Environmental Remediation

The current energy and environmental issues associated with using fossil energy sources has one way out eventually, harnessing the free and abundant energy from the sun.  While solar photovoltaics and electrochemical energy storage burgeon due to growing industries, the missing piece in this sustainable picture is to build efficient and scalable chemical devices that produce transportation fuels and commodity chemicals directly from sunlight.  Development of such chemical devices for photoelectrochemical (PEC) solar-fuel production and photocatalytic environmental remediation often relies on modeling and simulation capabilities for both their design and implementation.  

My research vision is that modeling and simulation has been proven, and will continue to be instrumental to guide device design and accelerate experimental development.  For sunlight-driven chemical fuel production, membrane-bound wire-array devices have shown the potential to achieve efficiency, stability and low-cost all at once.  Particle devices, e.g. by liberating the membrane-bound wires into free-floating particle in suspension, promise disruptive cost advantages with further theoretical understanding of catalytic selectivity.  For environmental remediation, similar photocatalytic membrane- and particle-based devices can be adapted to photo-decompose urea or methane in waste water.  Previous modeling analysis has shown to understand requirements of light-capture materials selection, to manage mass transport, to optimize light absorber geometry and catalyst placement, and to determine local electrolyte pH.  My future work will involve a proper blend of theory, modeling and experiments for demonstration of solar-fuel and environmental devices.  Coupled modeling and simulation of multiple physical phenomena in 2D and 3D will be developed as a powerful and necessary tool for such complex devices.  Furthermore, a TiO₂ coating strategy which is realized by atomic-layer deposition, a surface chemistry technique, will be established for stabilization of the otherwise unstable electrochemical interfaces.  This emerging technique together with a selection of technologically important semiconductor materials provide pathways forward for a sustainable future via scalable solar-driven chemical devices.