Chemical design and DFT approach of heterojunction photocatalysts for CO2 reduction

使用简单的化学合成来制备混合金属氧化物，即铁酸钙（CaFe 2 O 4）。将不同量的CaFe_2 O_4与适量的尿素混合，在石墨炉中煅烧，制备石墨氮化碳（g-C_3 N_4）-CaFe_2 O_4异质结。利用合成的复合材料评价了环丙沙星和苯酚的光降解。电化学和X射线光电子能谱分析证实了复合材料光催化性能的提高。清除研究和电子自旋共振光谱被用来确定负责的光降解过程中的活性物种。根据这些结果，Z-计划电荷转移途径的建议和确认。2022年10月，这项工作发表在《化学工程杂志》上。在接下来的工作中，我们采用水热法制备了钴酸铜（CuCo 2 O 4），并与g-C3 N4纳米管形成了异质结。在合成的异质结中使用铂（Pt）作为助催化剂，我们评价了其对三乙醇胺水溶液的光催化析氢反应的性能。采用光还原和化学还原两种方法对CuCo 2 O 4/g-C3 N4复合材料上的Pt纳米粒子进行还原。对H2析出的光催化性能进行了评价。基于TEM和EXAFS等多种分析技术，评价了光还原Pt在复合材料上的增强性能的机制。提出了电荷转移的机理。这项工作将很快提交给著名的期刊进行评估。

A simple chemical synthesis was used to prepare mixed metal oxide namely calcium ferrite (CaFe2O4). Different amounts of CaFe2O4 were mixed with right amount of urea and calcined in a muffle furnace to make graphitic carbon nitride(g-C3N4)-CaFe2O4 heterojunction. The photodegradation of ciprofloxacin and phenol was evaluated using as-synthesized composites. Improved photocatalytic performance of composite was confirmed by electrochemical and X-ray photoelectron spectroscopy analyses. Scavenging studies and electron spin resonance spectra were used to determine active species responsible for the photodegradation process. Depending on these results, the Z-scheme charge transfer pathway is proposed and confirmed. In October 2022, this work was published in Chemical Engineering Journal. In next work, hydrothermal method was used to prepare copper cobaltite (CuCo2O4) and formed a heterojunction with g-C3N4 nanotubes. Using platinum (Pt) as a co-catalyst in as-synthesized heterojunction we evaluated its performance towards photocatalytic hydrogen evolution reaction using aqueous triethanolamine solution. Two different techniques namely photo-reduction and chemical reduction were used for reducing the Pt nanoparticles over CuCo2O4/g-C3N4 composites. The photocatalytic performance was evaluated towards H2 evolution. Mechanism for the enhanced performance in the photo-reduced Pt over the composite is evaluated based on various analytical techniques such as TEM and EXAFS. Mechanism for charge transfer is proposed. The work will soon be submitted for evaluation to reputed journal.