Potential Energy Landscape as a Framework for Developing Innovative Materials

TL;DR

This review explores how the potential energy landscape framework aids in designing innovative materials, emphasizing methods, applications in energy and environmental solutions, and its evolving role in materials science.

Contribution

It provides a comprehensive overview of the PEL concept, its sampling methods, and modern applications in materials design for energy and environmental technologies.

Findings

PEL aids in rationalizing material design

Methods for sampling PEL are critically discussed

Applications include energy storage and greenhouse gas capture

Abstract

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.