Publication date: 15th December 2025
In recent years, two-dimensional organic materials have attracted great interest for their ease of synthesis, for their catalytic activities and semiconducting properties. The appeal of these materials is that they are layered and easily exfoliated to obtain a mono (or few) layer material with interesting optoelectronic properties. Moreover, they have great potential for photocatalysis to obtain solar fuels. While the experimental procedure is well established, the computational counterpart is still not fully developed due to inherent methodological difficulties. In this talk, we present a novel method that we have recently developed to tackle these issues. In particular, in our novel computational protocol for photocatalysis we explicitly consdier the exited state reactions pathways, going beyond the common band alignment strategy. By usign a density funcional theory approach called detla-SCF, we can excite an electron to the conduction band of the semiconductor and study the mechanism for both reduction and oxidation reactions. As examples, we show how graphitic carbon nitride with Co single atom can be used as catalytic centre for oxygen evolution photocatalysis.
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