We present the results of hybrid density functional and many body perturbation theory aimed at characterizing charge transfer at heterogeneous interfaces between photoabsorbers, catalysts and water. In particular we will focus on defective surfaces and the importance of considering realistic structural models at the microsocpic level in order to understand and predict the properties of photocatalytic  processes.

First principles simulations of  interfaces between photoabsorbers, water and catalysts

255th National Meeting (2018)

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