The goal of this proposal is to develop and implement new methods to understand how interfacial charge transfer occurs at the water/semiconductor interface. In particular we will work on two sides of this problem, one more applied and one more fundamental.
On the applied side we will continue working on understanding photocatalysis at the interface of oxide perovskites and water. This work represents the theory side of a common effort with an experimental group (Prof. Matthew Dawber) at Stony brook University. Our theory wor is not funded through any other proposal, and the experimental work started after discussion with our group. Results from previous proposal have taught us which are the relevant problems to address.
On the more fundamental side, to achieve the main goals in our proposed research plan, we will continue working on several methodological approaches as well as in advancing our core research studying liquid water and its fundamental properties using first principles simulations. We will work towards developing efficient density functionals to treat the aqueous/semiconductor interface and new path integral molecular dynamics techniques to reduce the overall simulation cost.
We also propose the use of machine learning techniques (deep neural networks and support vector machines), in some of the applied research directions. The core of our program is centered in photocatalytic water splitting, but the different branches of development
extend beyond this topic.
