title: Modelling heterogeneous interfaces for solar water splitting.
abstract: The generation of hydrogen from water and sunlight offers a promising approach for producing scalable and sustainable carbon-free energy. The key of a successful solar-to-fuel technology is the design of efficient, long-lasting and low-cost photoelectrochemical cells, which are responsible for absorbing sunlight and driving water splitting reactions. To this end, a detailed understanding and control of heterogeneous interfaces between photoabsorbers, electrolytes and catalysts present in photoelectrochemical cells is essential. Here we review recent progress and open challenges in predicting physicochemical properties of heterogeneous interfaces for solar water splitting applications using first-principles-based approaches, and highlights the key role of these calculations in interpreting increasingly complex experiments.
authors.affiliation: Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA.
authors.forename: Tuan Anh
authors.initials: TA
authors.lastname: Pham
authors.affiliation: Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.|Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, USA.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Ping
authors.affiliation: The Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Giulia
authors.initials: G
authors.lastname: Galli