Computational Investigation on Cr-Doped Sc 2 CO 2 MXene under Strain for Electronic Properties, Quantum Capacitance, and Photocatalytic Activity

• Published in: Langmuir
• Main Authors: Yan, Rui-Wen, Li, Xiao-Hong, Zhang, Rui-Zhou, Cui, Hong-Ling
• Format: Journal Article
• Language: English
• Published: United States 30.08.2024
• ISSN: 0743-7463; 1520-5827
• DOI: 10.1021/acs.langmuir.4c02282

Sc CO MXene has potential applications in energy storage and optoelectronics due to its superior structure and excellent properties. The electronic properties, quantum capacitance, and photocatalytic activity of Cr-doped Sc CO under strain are studied by the density functional theory. Cr doping makes the system produce magnetism. The spin-down states of Sc CO -Cr under strain are direct semiconductors, while their spin-up states are indirect semiconductors. Sc CO -Cr under +5, -5, -3, and -2% strains in an aqueous system are suitable for cathode material. A large voltage drastically modulates the type of electrode materials. Sc CO -Cr under strains from 0 to +2% can perform the oxygen evolution reaction at an alkaline environment, while the Sc CO -Cr system under strain is a good for CO photocatalysis at pH 0 and 7.