Harnessing bio-based adhesives for engineered wood: a density functional theory-guided systematic review of properties and binding mechanisms

In this systematic review, the application of density functional theory (DFT) in adhesive research is examined, with a focus on optimizing adhesives at the atomic level, understanding molecular interactions, and exploring their applications in wood products. This study evaluates researches employing DFT across various adhesive systems, including polymers, proteins, and bio-based materials. From 18 published articles that implemented DFT on adhesive analysis, several output parameters were obtained that explain the adhesive bond strength and reaction mechanism including binding energy, adsorption mechanisms, and surface interactions. The findings indicate that DFT has significantly enhanced the understanding of the molecular performance of adhesives, as a result, DFT can also be used as validation to support experimental data, although studies in this area remain very limited. This systematic review concludes by emphasizing the role of DFT in advancing adhesive research and suggests future research directions leveraging computational modeling to improve adhesive performance and sustainability. © 2025 Taylor & Francis Group, LLC.