@article{ART003389018},
author={Al Mesfer Mohammed K. and Danish Mohd and Ansari Khursheed B. and Trinh Quang Thang and Shah Mumtaj},
title={) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon},
journal={Carbon Letters},
issn={1976-4251},
year={2026},
volume={36},
number={3},
pages={1365-1384},
doi={10.1007/s42823-026-01068-9}
TY - JOUR
AU - Al Mesfer Mohammed K.
AU - Danish Mohd
AU - Ansari Khursheed B.
AU - Trinh Quang Thang
AU - Shah Mumtaj
TI - ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon
JO - Carbon Letters
PY - 2026
VL - 36
IS - 3
PB - Korean Carbon Society
SP - 1365
EP - 1384
SN - 1976-4251
AB - The present work demonstrates a comprehensive experimental and molecular modeling study of fixed bed adsorption of CO2 over commercial activated carbon (AC-RBAA-3). The AC-RBAA-3 was characterized using Brunauer-Emmett-Teller (BET) surface area analyzer, Scanning Electron Microscope (SEM), and Raman analyses. The lower temperature (or 298 K) remained best for CO2 capture over AC-RBAA-3 and allowed robust adsorption up to 1140 s compared to the higher temperatures (328 K; 878 s). The breakthrough profile of CO2 decreased with increasing feed gas flow rate because of lower residence time, especially at higher flow rates. Interestingly, the lower initial CO2 concentration showed a better breakthrough profile compared to the higher one. The maximum CO2 uptake of 1.18 mmol/g was accomplished at 298 K with a flow feed rate of 5 L/min and Cin=5%. The minimal length of mass transfer zone (LMTZ) nearly equal to 1.77 cm was determined with an improved capacity utilization factor (i.e., 0.965 at 298 K). The maximum usable bed height was 23.39 cm, with an improved efficiency of 93.57%. Additionally, the experimental results were verified by Density Functional Theory (DFT) calculations, describing that CO2 adsorbed weakly on perfect graphite surfaces, CO2 adsorbed weakly mainly via van der Waals interaction, with the binding energy of -21.5 kJ/mol, while the adsorption energy of CO2 in the pores of graphite is exothermic. However, at the amorphous site of the activated carbon, CO2 adsorbed more strongly with the energy of -41.5 kJ/mol, suggesting that this should be considered for further enhancement in the CO2 adsorption efficiency of activated carbon. Charge density plots revealed that the charge transfer between CO2 and the amorphous carbon sites was the factor contributing to the enhanced affinity of CO2 on activated carbon, justifying its effectiveness in capturing CO2 obtained in our experiments.
KW - Environmental pollution CO2 Adsorption Fixed Bed Mass transfer zone DFT calculations
DO - 10.1007/s42823-026-01068-9
ER -
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang and Shah Mumtaj. (2026). ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon. Carbon Letters, 36(3), 1365-1384.
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang and Shah Mumtaj. 2026, ") A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon", Carbon Letters, vol.36, no.3 pp.1365-1384. Available from: doi:10.1007/s42823-026-01068-9
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang, Shah Mumtaj ") A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon" Carbon Letters 36.3 pp.1365-1384 (2026) : 1365.
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang, Shah Mumtaj. ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon. 2026; 36(3), 1365-1384. Available from: doi:10.1007/s42823-026-01068-9
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang and Shah Mumtaj. ") A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon" Carbon Letters 36, no.3 (2026) : 1365-1384.doi: 10.1007/s42823-026-01068-9
Al Mesfer Mohammed K.; Danish Mohd; Ansari Khursheed B.; Trinh Quang Thang; Shah Mumtaj. ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon. Carbon Letters, 36(3), 1365-1384. doi: 10.1007/s42823-026-01068-9
Al Mesfer Mohammed K.; Danish Mohd; Ansari Khursheed B.; Trinh Quang Thang; Shah Mumtaj. ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon. Carbon Letters. 2026; 36(3) 1365-1384. doi: 10.1007/s42823-026-01068-9
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang, Shah Mumtaj. ) A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon. 2026; 36(3), 1365-1384. Available from: doi:10.1007/s42823-026-01068-9
Al Mesfer Mohammed K., Danish Mohd, Ansari Khursheed B., Trinh Quang Thang and Shah Mumtaj. ") A combined experimental and molecular modelling study on fixed bed adsorption of carbon dioxide over activated carbon" Carbon Letters 36, no.3 (2026) : 1365-1384.doi: 10.1007/s42823-026-01068-9
