Recent progress of density functional theory studies on carbon-supported single-atom catalysts for energy storage and conversion
Hengjia Shao, Xiaojing Li, Xingqiao Wu, Yunxiao Wang, Sean C. Smith, Xin Tan
Abstract
reduction reaction, nitrogen reduction reaction, and electrosynthesis of urea, and electrochemical energy storage systems such as monovalent metal-sulfur batteries (Li-S and Na-S batteries). Finally, the current challenges and future opportunities in this emerging field are highlighted. This review will provide a helpful guideline for the rational design of the structure and functionality of CS-SACs, and contribute to material optimizations in applications of energy storage and conversion.
Topics & Concepts
Density functional theoryCatalysisAtom (system on chip)Carbon fibersCarbon atomMaterials scienceNanotechnologyComputational chemistryChemistryComputer scienceOrganic chemistryAlkylComposite materialEmbedded systemComposite numberElectrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts