First-principles modeling for optimal design, operation, and integration of energy conversion and storage systems

Energy and electricity consumption is expected to increase in the foreseeable future. Concurrently, sustainability concerns of fossil-based energy resources have motivated the use of renewable and reusable energy resources, and the use of more efficient energy-converting and energy-consuming systems. Consequently, for the past decade, there have been major theoretical and experimental advances in (1) energy generation from renewable and reusable resources and (2) energy-consuming and energy-converting devices. This review article focuses on the recent theoretical advances in renewable energy conversion devices such as photovoltaic and fuel cells, and in energy storage devices such as rechargeable batteries, flow batteries, and supercapacitors. Due to similar chemistry, electrochemistry, and physics of these systems, modeling similarities between different energy systems are highlighted. This review puts into perspective how first-principles mathematical modeling has contributed to systematic advances in the optimal design, operation, and integration of these systems.