2024/11/06 by Nadezhda A. Andreeva, Andreeva, Nadezhda A., Vitaly V. Chaban +1
Chemical Engineering · #Ammonia Synthesis and Nitrogen Reduction #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2411.03732
openalex publication_date 2024/11/06 · openalex created_date 2024/11/15 · openalex updated_date 2026/07/28
In the contemporary era of rapid advancements in materials science, the development of new compounds and materials is proceeding at an accelerated pace. The concept of the potential energy landscape (PEL) plays a pivotal role in supporting the meticulous engineering of novel structures. This review article examines the historical evolution of the PEL concept and its diverse applications in materials design. A comprehensive overview of the major methods employed to sample the PEL is presented, accompanied by a critical discussion highlighting relevant modern endeavors. Specific applications of the PEL in rationalizing the design of molecules and materials for energy storage, electrolytic solutions, and greenhouse gas capture are exemplified. This review serves as an up-to-date guide for exploring and analyzing the PEL, facilitating a deeper understanding of its significance in materials science.