Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)

Abstract

Photocatalysis and electrocatalysis are two sustainable and renewable technologies that can meet global energy demands in environmentally friendly ways. According to recent research, 2D boron monochalcogenides in the 1 T and 2 H phases are stable, strong, and broad bandgap semiconductors. Our calculations show a strong UV absorption ability and suitable band edge positions for water splitting oxidation and reduction, making it a good choice for an efficient photocatalyst. The development of bifunctional electrocatalysts has piqued the interest of researchers working in the field of electrocatalysts for fuel cells. The electrocatalytic properties of 2D boron monochalcogenides are also investigated for catalyzing both oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). The calculated overpotentials for OER/ORR mechanism are found to be 0.92/1.09 for BS (1 T), 1.00/0.59 for BS (2 H), 0.96/1.05 for BSe (1 T), 0.92/0.85 for BSe (2 H), and 1.10/0.92 for BTe (1 T), which are close to benchmark catalysts. The ORR overpotential of BS (2H) is 0.59 V, near well-known catalyst Pt (0.45 V). Therefore, our investigations indicate that the family of 2D materials, boron monochalcogenides, are promising photocatalyst and electrocatalyst candidates for OER and ORR.