Two-Dimensional Tri-Hex Carbon: A Promising, Efficient, and Acid-Resistant Photocatalyst for Water Splitting.

Photocatalytic hydrogen production via water splitting has been a promising method to produce clean energy and effectively reduce environmental pollution. Herein, a specific bandgap-oriented structure search was performed. A two-dimensional (2D) carbon structure comprising triatomic and hexatomic carbon rings, named 2D tri-hex carbon, was proposed to possess suitable bandgap and band edge positions for photocatalytic water splitting. Our results show that 2D tri-hex carbon has a high absorption coefficient under sunlight and high photocatalytic water-splitting efficiency under acidic conditions. The study provides insight into exploring a promising candidate in 2D carbon materials for acid-corrosion-resistant photocatalytic water-splitting applications.