Density Functional Theory Simulation of Iron-Montmorillonite as Carbon Dioxide Adsorber
Main Article Content
Abstract
Carbon dioxide (CO2) is a greenhouse gas that naturally keep the Earth^s surface temperature warm but currently the levels cause environmental problem such as climate change. Carbon capture and storage (CCS) technology is built to reduce CO2 gas emissions by binding carbon dioxide molecules and then storing them or utilising them as more useful products. In this study, simulations were carried out for the addition of iron (Fe) impurities as additional cation in montmorillonite to see the increase in the ability to bind carbon gas. Density Functional Theory calculations were carried out using additional corrections such as Van der Waals (vdW) and Hubbard-U. Here we got that Fe cation can help CO2 adsorbtion compare with other site without Fe atom by adding acid cite condition. But to adsorb CO2, the structure need initial process to swell the montmorillonite interlayer to certain optimum distance.
Downloads
Article Details
References
[2] Romanov, V. N., Ackman, T. E., Soong, Y. & Kleinman, R. L. CO 2storage in shallow underground and surface coal mines: Challenges and opportunities. Environmental Science and Technology 43, 561, 2009.
[3] Romanov, V. N. Evidence of irreversible CO2 intercalation in montmorillonite. International Journal of Greenhouse Gas Control 14, 220, 2013.
[4] Bhatti, U. H. et al. Practical and inexpensive acid activated montmorillonite catalysts for energy-efficient CO2 capture. Green Chemistry 22, 6328, 2020.
[5] Nagendrappa, G. Organic synthesis using clay and clay-supported catalysts. Applied Clay Science 53, 106, 2011.
[6] Bhatti, U. H. et al. Ion-exchanged montmorillonite as simple and effective catalysts for efficient CO2 capture. Chemical Engineering Journal 413, 2021.
[7] Bhatti, U. H. et al. Facilely Synthesized M-Montmorillonite (M = Cr, Fe, and Co) as Efficient Catalysts for Enhancing CO2 Desorption from Amine Solution. Industrial and Engineering Chemistry Research 60, 13318, 2021.
[8] Jha, A., Garade, A. C., Shirai, M. & Rode, C. V. Metal cation-exchanged montmorillonite clay as catalysts for hydroxyalkylation reaction. Applied Clay Science 74, 141, 2013.
[9] Frey, P. A. & Reed, G. H. The ubiquity of iron. ACS Chemical Biology 7, 1477, 2012.
[10] Ferreira, C. R. et al. Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study. ACS Omega 4, 14369, 2019.
[11] Wungu, T. D. K et al. Adsorption of CO2 on Fe-montmorillonite: A density functional theory study.AIP Conference Proceedings 2384, 2021.
[12] Khajeh, M. & Ghaemi, A. Nanoclay montmorillonite as an adsorbent for CO2 capture: Experimental and modeling. Journal of the Chinese Chemical Society 67, 253, 2020.
[13] Kresse, G. & Hafner, J. Ab initio molecular dynamics for open-shell transition metals. Physical Review B 48, 13115, 1993.
[14] Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B-Condensed Matter and Materials Physics 54, 11169, 1996.
[15] Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Physical Review Letters 77, 3865, 1996.
[16] Monkhorst, H. J., & Pack, J. D. Special points for Brillonin-zone integrations* Hendrik. PHYSICAL REVIEE B 13, 5188, 1976.