First-Principles Calculations on the HER Performance of TiO 2 Nanosheet with Passivated Codoping

Using first - principles calculations, this paper reports a systematic research on HER performance enhancing of LNS-TiO 2 by passivated codoping. Six codoping systems, Ti 17 O 35 CrC, Ti 17 O 35 MoC, Ti 17 O 35 WC, Ti 17 O 35 VN, Ti 17 O 35 NbN and Ti 17 O 35 TaN are studied. Results show that the energy band can be tuned by the codoping donor–acceptor pairs. The energy band performance of Ti 17 O 35 WC should be the best in HER process for its tiny CBM change and small band gap. Besides, the hydrogen adsorption ability of LNS-TiO 2 in HER process can also be tuned by the codoping pairs. The hydrogen adsorption performance of Ti 17 O 35 TaN should be the best for its ∆G H* is close to zero. In a word, Ti 17 O 35 WC and Ti 17 O 35 TaN have their own advantages as catalysts in HER process, and their exact HER efficiency is waiting to be obtained in the future experiments. In general, this passivated codoping LNS-TiO 2 represents a novel kind of material. Research in this paper can enrich the theoretical knowledge of HER field. Graphical Abstract