A potential application of a crystal triazine organic framework in energy: Photocatalytic decomposition of water

A crystalline triazine organic framework (CTF-1) has been synthesized experimentally (Angewandte International Edition chemie, 2007, 47, 3450–345). However, there are few researches on it as a photocatalyst. The electronic structure and optical properties of CTF-1 were studied by first-principles calculations. Through the band edge and the absorption spectrum of CTF-1, we found that it can be used as organic photocatalyst. In addition, we have also found that the use of multilayer stacking and increasing nitrogen content can effectively reduce the band gap, and improve the range of light absorption.