Nitroxides involve compounds that are extensively used in chemistry, biology, and material chemistry, especially in the area of energetic materials. In this work, novel substituent-guided synthesis of a series of high-energy-density compounds based on [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-8-oxide (triazolotetrazine-8-oxide) was described. The inductive effect-focused N-oxidation of triazolotetrazine was demonstrated, along with its selectivity and general applicability. Electron-withdrawing groups inducing the construction of the triazolotetrazine-8-oxide skeleton were studied by theoretical methods. Additionally, a connection between the structure and the energetic performance of triazolotetrazine-based regional sites in the N–O group was determined. Among them, 3,6-dinitramino-triazolotetrazine-8-oxide (BITE-102) shows high density (2.01 g/cm³) and detonation performances (D = 10,097 m/s, P = 47.0 GPa) superior to those of the benchmark explosive CL-20 (D = 9,455 m/s, P = 46.7 GPa).

Efficient photocatalysis and electrocatalysis in energy conversion have been important strategies to alleviate energy crises and environmental issues. In recent years, with the rapid development of emerging catalysts, significant progress has been made in photocatalysis for converting solar energy into chemical energy and electrocatalysis for converting electrical energy into chemical energy. However, their selectivity and efficiency of the products are poor. Rare earth (RE) can achieve atomic level fine regulation of catalysts and play an crucial role in optimizing catalyst performance by their unique electronic and orbital structures. However, there is a lack of systematic review on the atomic interface regulation mechanism of RE and their role in energy conversion processes. Single atom catalysts (SACs) provide clear active sites and 100% atomic utilization, which is conducive to exploring the regulatory mechanisms of RE. Therefore, this review mainly takes atomic level doped RE as an example to review and discuss the atomic interface regulation role of RE elements in energy conversion. Firstly, a brief introduction was given to the synthesis strategies that can effectively exert the atomic interface regulation effect of RE, with a focus on the atomic interface regulation mechanism of RE. Meanwhile, the regulatory mechanisms of RE atoms have been systematically summarized in various energy conversion applications. Finally, the challenges faced by RE in energy conversion, as well as future research directions and prospects, were pointed out.