Highly selective photocatalytic oxidation of CH4 to CH3OH: A theoretical study

• Published in: Surfaces and interfaces Vol. 54; p. 105234
• Main Authors: Wang, Erpeng, Zheng, Yazhuo, Zhou, Jian, Sun, Zhimei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2024
• Subjects: First-principles; Heterojunction photocatalyst; Methane; S-Scheme; Methane; Heterojunction photocatalyst; First-principles; S-Scheme
• ISSN: 2468-0230
• DOI: 10.1016/j.surfin.2024.105234

Photooxidation of methane (CH4) in aqueous solution to generate high-value organic compounds is an effective way to replace traditional industrial methods. It is crucial to select catalysts that can avoid competitive reactions and achieve high selectivity. Using first principles calculations, a novel one-dimensional (1D) Ti3C2O2 nanoribbon (NR)/two-dimensional (2D) monolayer MoS2 (MS) heterojunction photocatalyst was ingenious designed in this work, which can achieve the oxidation of CH4 molecules and suppress the execution of competitive reactions. The results indicate that the constructed 1D NR exhibits semiconductor properties and its energy level position meet the requirements of photocatalytic oxidation for CH4. The heterojunction structure composed of NR and MS forms an efficient S-Scheme electron transfer mechanism under illumination, which not only provides sufficient internal driving force for CH4 oxidation, but also effectively avoids the competitive reaction between water molecules and photo-generated holes. Specifically, the photocatalysts exhibits high selectivity and low reaction overpotential for the generation of methanol (CH3OH). This study provides a new perspective for photocatalytic CH4 oxidation and demonstrates the potential application value of 1D MXene in the future field of photocatalysis. [Display omitted]