CHAPTER 4: Graphitic Carbon Nitride Nanostructures as Potent Catalysts for Water Splitting: Theoretical Insights

The water-splitting reaction is a highly promising green and sustainable energy source. However, finding effective catalysts for both water reduction and oxidation is an unnerving challenge. Graphitic carbon nitride (gCN) is among the most auspicious electrodes for water splitting due to its unique physicochemical properties (i.e., thermal-physical-chemical stability, electron density, and active sites) and semiconducting merits (i.e., small band gap energy of 2.7 eV, high visible light absorption, and high photocurrent density at lower potential). Unlike previous article reviews and book chapters, this book chapter emphasizes the recent advances in gCNs as electrodes for water-splitting reactions from a theoretical or fundamental perspective rooting from self-standing gCNs to transition metals/gCNs, noble metals/gCNs, and doped gCNs for water splitting. In addition, this work presents the mechanisms of water-splitting reactions on gCN materials along with their challenges and future perspectives.