Enhanced Heat Transfer Between Graphene and Water by Basal-Plane Oxidation— A One-Order-of-Magnitude Improvement

Heat transfer between graphene or carbon nanotubes (CNTs) and water is pivotal for various applications, including solar-thermal vapor generation and the advanced manufacturing of graphene/CNT-based hierarchical structures in solution. In this study, we employ a deep-neural network potential derived from ab initio molecular dynamics (MD) to conduct extensive simulations of graphene-water and CNT-water systems, varying the levels of oxidation (carbon/oxygen ratio). Remarkably, our findings reveal a more than one-order-of-magnitude enhancement in heat transfer upon oxidizing graphene or CNTs, underscoring the significant tunability of heat transfer within this system. Through comprehensive atomistic investigation, we elucidate how oxide functional groups facilitate heat transfer between graphene and water.