Simulação molecular da estrutura metal-orgânica mg-cuk-1 visando a separação de H₂S e CO₂ do gás natural

Abstract

Natural gas is an energy source that stands out for its lower environmental impact compared to conventional fossil fuels, offering broad applicability in the industrial market and playing a crucial role in the global energy transition. However, to ensure its efficient use and meet the required purity specifications, it is essential to remove contaminant gases such as H₂S and CO₂, commonly found in streams from reserves like Brazil's Pre-Salt fields. In this context, metal-organic frameworks (MOFs) emerge as promising materials due to their high adsorption capacity, selectivity, and stability under harsh conditions. Among them, Mg-CUK-1 stands out as an environmentally friendly adsorbent with the rare ability to reversibly adsorb H₂S at low concentrations. This work investigates, through molecular simulations, the performance of this framework in the adsorption of H₂S and CO₂ at characteristic concentrations of Pre-Salt reservoirs, analyzing its selectivity under different operating conditions. The results reinforce the potential of Mg-CUK-1 as an innovative and sustainable solution for natural gas separation and purification, contributing to the development of more efficient technologies and enabling new production chains. This approach not only aims to meet Brazil's growing energy demands but also aligns with global climate mitigation goals and the transition to a cleaner energy matrix.