Advances in MXene surface functionalization modification strategies for CO2 reduction.

MXenes, 2D transition metal carbides and nitrides, show great potential in electrocatalytic CO2 reduction reaction (ECO2RR) applications owing to their tunable structure, abundant surface functional groups, large specific surface area and remarkable conductivity. However, the ECO2RR has a complex pathway involving various reaction intermediates. The reaction process yields various products alongside a competitive electrolytic water-splitting reaction. These factors limit the application of MXenes in ECO2RRs. Therefore, this review begins by examining the functionalized modification of MXenes to enhance their catalytic activity and stability via the regulation of interactions between carriers and the catalytic centre. The review firstly covers the synthesis methods and characterisation techniques for functionalized MXenes reported in recent years. Secondly, it presents the methods applied for the functionalized modification of carriers through surface loading of single atoms, clusters, and nanoparticles and construction of composites. These methods regulate the stability, active sites, and metal-carrier electronic interactions. Finally, the article discusses the challenges, opportunities, pressing issues, and future prospects related to MXene-based electrocatalysts.

Design of highly selective and stable CsPbI3 perovskite catalyst for photocatalytic reduction of CO2 to C1 products.

Finding efficient photocatalytic carbon dioxide reduction catalysts is one of the core issues in addressing global climate change. Herein, the pristine CsPbI3 perovskite and doped CsPbI3 perovskite were evaluated in carbon dioxide reduction reaction (CO2RR) to C1 products by using density functional theory. Free energy testing and electronic structure analysis methods have shown that doped CsPbI3 exhibits more effective catalytic performance, higher selectivity, and stability than undoped CsPbI3. Additionally, it is discovered that CsPbI3 (100) and (110) crystal surfaces have varied product selectivity. The photo-catalytic effectiveness is increased by the narrower band gap of Bi and Sn doped CsPbI3, which broadens the absorption spectrum of visible light and makes electron transport easier. The calculation results indicate that Bi doped CsPbI3 (100) and CsPbI3 (110) crystal faces exhibit good selectivity towards CH4, with free energy barriers as low as 0.55 eV and 0.58 eV, respectively. Sn doped CsPbI3 (100) and CsPbI3 (110) crystal planes exhibit good selectivity for HCOOH and CH3OH, respectively. The results indicate that the Bi and Sn doped CsPbI3 perovskite catalyst can further improve the CO2 photocatalytic activity and high selectivity for C1 products, making it a suitable substrate material for high-performance CO2RR.