Computational Analysis of CO2 Adsorption Performance in Amine-Grafted Activated Carbon
DOI:
https://doi.org/10.38032/scse.2025.3.23Keywords:
Carbon capture, Adsorption, Carbon, AmineAbstract
Enhancing CO2 adsorption remains a critical challenge in mitigating atmospheric CO2 emissions. Carbon capture and storage (CCS) technology is pivotal in addressing this global issue. This study investigates the interactions between amine (-NH2) functional groups and carbon molecules through machine learning simulations to improve adsorption efficiency cost-effectively. The findings reveal that amine-grafted activated carbon exhibits a potential energy of -715.865 kJ/mol, a pore size of 3.53 Å, a pore volume of 309.33 ų, and a surface area of 274.07 Ų. Conventional activated carbon has an average pore size of 1.25 Å, a pore volume of 500 ų, and a surface area of 1000 m²/g-1. The functionalized material shows a 182.06% increase in pore size, which aligns with previous findings indicating that larger pore diameters enhance CO2 adsorption rates by improving molecular accessibility and reducing steric hindrance. Additionally, functionalization with amine groups enhances adsorption through strong chemical interactions, compensating for lower surface area and pore volume. These results suggest the practical applicability of amine-functionalized carbon in industrial CCS applications, combining improved kinetics with economic feasibility.
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Copyright (c) 2025 Mir Mohtasim Ishmam, Bishal Roy Chowdhury, Kazi Afzalur Rahman (Author)
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