A brief review of mesoporous silica materials for efficient CO2 capture: synthesis, modifications, and integrated computational molecular modelling approaches

Abstract

Effective CO2 capture technologies are crucial for achieving Sustainable Development Goal 13, addressing urgent climate change mitigation. The efficacy of these technologies hinges on the properties of adsorbent materials. Amine-functionalized mesoporous silica materials exhibit significant potential for CO2 capture owing to their high adsorption capacity and selectivity. However, current synthesis and functionalization methods lack efficiency, and the underlying molecular mechanisms remain incompletely elucidated. This review accentuates existing knowledge on the synthesis, modification, and computational modelling of amine-functionalized mesoporous silica materials, emphasizing key mechanisms and factors influencing CO2 capture performance. By integrating experimental findings with molecular dynamics and density functional theory modelling, this work elucidates the intricate interactions within these materials to optimize their synthesis and functionalization, providing a detailed guide on silica model construction and the correlation of atomic-level mechanisms with lab data. A central focus is placed on the pivotal role of computational modelling in deciphering CO2 adsorption mechanisms on amine-functionalized mesoporous silica. Given the escalating impacts of global climate change, this study underscores the necessity for sustained research and technological advancements in CO2 capture. Ultimately, this review aims to provide a robust foundation for future investigations and contribute to the global sustainability agenda.