Forum B focuses the theory, computational, and experimental expertise contained within the Center thrusts on to a particular scientific problem. Importantly, this cross-cutting Forum is used to validate the new and novel developments in theory and computation that are at the core of the Center’s mission. In particular the goal of Forum B is to use the novel theoretical and computational developments within the center to both predict via high-throughput screening what layered 2D materials have potential as catalysts for water splitting (the generation of H2 and O2) as well as developing an understanding of experimental studies of (photo)electrochemical water splitting carried out in the center.
To date, Theory/Computation has shed light on:
- The importance of the interlayer region of layered materials for the oxygen evolution reactions (OER)
- The importance of defect chemistry for the hydrogen evolution reaction (HER) on MoS2
- How intercalated metals in the layered materials can be used to improve out-of-plane conductivity for better electrocatalysis
- The effect of interlayer distance on OER and HER catalysis in 2D layered materials
In addition to continuing the studies above in more detail, novel theoretical/computational developments in the center are being used to determine the energetics of catalytic reaction intermediates for OER and HER in the 2D layered materials. Effort is also using theory/computation to determine how the doping of the layered materials with metal in the 2D sheets and in the 3D interlayer region affects OER and HER catalysis. In all these studies the effect of the layer number of activity is under active study.