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

• Published in: Materials today energy Vol. 27; p. 101026
• Main Authors: Mishra, Pushkar, Singh, Deobrat, Sonvane, Yogesh, Ahuja, Rajeev
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.07.2022
• Subjects: Charge transfer mechanism; Electronic properties; First-principles calculations; mechanism for oxygen reduction; Photocatalyst and electrocatalyst; Photocatalyst and electrocatalyst mechanism for oxygen reduction; Photocatalyst and electrocatalyst mechanism for oxygen reduction; First-principles calculations; Electronic properties; Charge transfer mechanism; OER; ORR
• ISSN: 2468-6069; 2468-6069
• DOI: 10.1016/j.mtener.2022.101026

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. [Display omitted] •BX monolayers show semiconducting nature with strong UV absorption ability.•BX show excellent ability to trigger reduction/oxidation reactions mechanism.•BSe (2H)/BS (2H) shows low overpotential ηOER = 0.92/1.0 V and ηORR = 0.85/0.59 V.•BX are potentially useful in developing a bifunctional photocatalyst for oxygen redox.