Boron-rich boron nitride nanomaterials as efficient metal-free catalysts for converting CO2 into valuable fuel

• Published in: Applied surface science Vol. 555; p. 149652
• Main Authors: Qu, Mengnan, Qin, Gangqiang, Fan, Jianfen, Du, Aijun, Sun, Qiao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.07.2021
• Subjects: CO2 reduction; DFT calculations; Metal free catalysts; Metal free catalysts; CO2 reduction; DFT calculations
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2021.149652

This study provides valuable insights into the boron-rich boron nitride nanomaterials can be used as efficient metal-free photocatalysts for converting CO2 to valuable fuel. [Display omitted] •Boron nitride nanomaterials cannot efficiently activate CO2.•Boron-rich boron nitride nanomaterials can efficiently activate and convert CO2 with very low limiting potentials.•Boron-rich structures are prefer to donating electrons to CO2 and promote the activation and reduction of CO2.•Curvature of boron-rich boron nitride nanotube can further improve its catalytic performance. Searching for low-cost and metal free catalysts for efficient reduction of CO2 is urgent because metal free catalysts have many advantages, such as high stability and environmental friendly. Based on the comprehensive density functional theory (DFT) calculations of CO2 conversion on boron nitride nanomaterials, the results indicate that the pristine boron nitride nanosheet (BNNS) and boron nitride nanotube (BNNT) cannot efficiently activate CO2, while boron-rich BNNS and BNNT can efficiently convert CO2 to CH4 with very low limiting potentials of −0.27 V and −0.23 V, respectively. In addition, the studies of Mulliken charge analysis of these catalysts also indicate that the two boron-rich structures prefer to donating electrons to CO2 and result in the efficient activation of the C = O double bonds, which promote the activation of CO2 and the following conversion. Moreover, the better performance of CO2 reduction on the B-rich BNNT indicates that the curvature of the surface can further improve its catalytic activity.