DFT Insights into CO₂ Adsorption and Dissociation on Pd-based Clusters Supported on Defective Two-Dimensional Materials
Brenda García-Hilerio1, Luis López-Sosa1, Mario J. Romellón-Cerino2, Lidia Santiago-Silva1, Reyna Ojeda-López1, Heriberto Cruz-Martínez1,*
1Tecnológico Nacional de México, Instituto Tecnológico del Valle de Etla, Santiago Suchilquitongo, Oaxaca, Mexico 2Tecnológico Nacional de México, Instituto Tecnológico de Villahermosa, Villahermosa, Tabasco, Mexico
Loading the poster…
Abstract
Global warming, primarily linked to rising carbon dioxide (CO₂) emissions, has driven the search for strategies to capture and convert CO₂ into value-added products. Therefore, this study employed density functional theory to investigate the adsorption, activation, and dissociation of CO₂ on small metal clusters supported by modified two-dimensional structures. The results show that interaction with metal sites promotes CO₂ adsorption and induces geometric changes—specifically, elongation of C–O bonds and deviation from the linear configuration. These modifications indicate significant activation of the molecule and may facilitate C–O bond breaking. Analysis of dissociation pathways identified configurations that could facilitate CO₂ conversion. These findings provide fundamental insights for the rational design of modified two-dimensional materials as catalysts for CO₂ conversion processes.
Keywords: Nanomaterials; Catalysts; Conversion