Dangerous gases arising from combustion processes must be removed from the air simply and cheaply, e.g., by adsorption. This work is focused on competitive adsorption experiments and force field-based molecular modeling of the interactions at the molecular level. Emission gas, containing CO, NO, SO2, and CO2, was adsorbed on activated carbon, clay mineral, silicon dioxide, cellulose, or polypropylene at two different temperatures. At 20 °C, activated carbon had the highest NO and SO2 adsorption capacity (120.83 and 3549.61 μg/g, respectively). At 110 °C, the highest NO and SO2 adsorption capacity (6.20 and 1182.46 μg/g, respectively) was observed for clay. CO was adsorbed very weakly, CO2 not at all. SO2 was adsorbed better than NO, which correlated with modeling results showing positive influence of carboxyl and hydroxyl functional groups on the adsorption. In addition to the wide range of adsorbents, the main novelty of this study is the modeling strategy enabling the simulation of surfaces with pores of controllable sizes and shapes, and the agreement of the results achieved by this strategy with the results obtained by more computationally demanding methods. Moreover, the agreement with experimental data shows the modeling strategy to be a valuable tool for further adsorption studies.

ENET Centre CEET VSB Technical University of Ostrava 17 listopadu 2172 15 708 00 Ostrava Poruba Czech Republic

Faculty of Materials Science and Technology VSB Technical University of Ostrava 17 listopadu 2172 15 708 00 Ostrava Poruba Czech Republic

Institute of Environmental Technology CEET VSB Technical University of Ostrava 17 listopadu 2172 15 708 00 Ostrava Poruba Czech Republic

Nanotechnology Centre CEET VSB Technical University of Ostrava 17 listopadu 2172 15 708 00 Ostrava Poruba Czech Republic

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Brusseau M.L., Pepper I.L., Gerba C.P. Environmental and Pollution Science. 3rd ed. Elsevier; Amsterdam, The Netherlands: 2019.

Henzel C.K. Investigating Manufacturing Pollution. 1st ed. Child’s World; Parker, CO, USA: 2022.

Tillman D.A. Coal-Fired Electricity and Emissions Control: Efficiency and Effectiveness. 1st ed. Butterworth-Heinemann; Oxford, UK: 2018.

Matz C.J., Egyed M., Hocking R., Seenundun S., Charman N., Edmonds N. Human health effects of traffic-related air pollution (TRAP): A scoping review protocol. Syst. Rev. 2019;8:223. doi: 10.1186/s13643-019-1106-5. PubMed DOI PMC

Boot-Handford M.E., Abanades J.C., Anthony E.J., Blunt M.J., Brandani S., Mac Dowell N., Fernández J.R., Ferrari M.C., Gross R., Hallett J.P., et al. Carbon capture and storage update. Energy Environ. Sci. 2014;7:130–189. doi: 10.1039/C3EE42350F. DOI

Werther J., Saenger M., Hartge E.U., Ogada T., Siagi Z. Combustion of agricultural residues. Prog. Energy Combust. Sci. 2000;26:1–27. doi: 10.1016/S0360-1285(99)00005-2. DOI

Obey G., Adelaide M., Ramaraj R. Biochar derived from non-customized matamba fruit shell as an adsorbent for wastewater treatment. J. Bioresour. Bioprod. 2022;7:109–115. doi: 10.1016/j.jobab.2021.12.001. DOI

Zheng Q., Li Z., Watanabe M. Production of solid fuels by hydrothermal treatment of wastes of biomass, plastic, and biomass/plastic mixtures: A review. J. Bioresour. Bioprod. 2022;7:221–244. doi: 10.1016/j.jobab.2022.09.004. DOI

Bai J., Yu C., Li L., Wu P., Luo Z., Ni M. Experimental study on the NO and N2O formation characteristics during biomass combustion. Energy Fuels. 2013;27:515–522. doi: 10.1021/ef301383g. DOI

Jones J.M., Lea-Langton A.R., Ma L., Pourkashanian M., Williams A. Pollutants Generated by the Combustion of Solid Biomass Fuels. 1st ed. Springer; London, UK: 2014. The Combustion of Solid Biomass; pp. 25–43.

Yu C.H., Huang C.H., Tan C.S. A review of CO2 capture by absorption and adsorption. Aerosol Air Qual. Res. 2012;12:745–769. doi: 10.4209/aaqr.2012.05.0132. DOI

Sircar S. Basic research needs for design of adsorptive gas separation processes. Ind. Eng. Chem. Res. 2006;45:5435–5448. doi: 10.1021/ie051056a. DOI

Zhu B., Liu Q., Zhou Q., Yang J., Ding J., Wen J. Absorption of carbon dioxide from flue gas using blended amine solutions. Chem. Eng. Technol. 2014;37:635–642. doi: 10.1002/ceat.201300240. DOI

Choi S., Drese J.H., Jones C.W. Adsorbent materials for carbon dioxide capture from large anthropogenic point sources. ChemSusChem. 2009;2:796–854. doi: 10.1002/cssc.200900036. PubMed DOI

Samanta A., Zhao A., Shimizu G.K., Sarkar P., Gupta R. Post-combustion CO2 capture using solid sorbents: A review. Ind. Eng. Chem. Res. 2012;51:1438–1463. doi: 10.1021/ie200686q. DOI

Wang Y., Zhou Y., Liu C., Zhou L. Comparative studies of CO2 and CH4 sorption on activated carbon in presence of water. Colloids Surfaces A Physicochem. Eng. Asp. 2008;322:14–18. doi: 10.1016/j.colsurfa.2008.02.014. DOI

Zhang J., Liu K., Clennell M.B., Dewhurst D.N., Pan Z., Pervukhina M., Han T. Molecular simulation studies of hydrocarbon and carbon dioxide adsorption on coal. Pet. Sci. 2015;12:692–704. doi: 10.1007/s12182-015-0052-7. DOI

Bezerra D.P., Oliveira R.S., Vieira R.S., Cavalcante C.L., Azevedo D. Adsorption of CO2 on nitrogen-enriched activated carbon and zeolite 13X. Adsorption. 2011;17:235–246. doi: 10.1007/s10450-011-9320-z. DOI

Li Z.S., Cai N.S., Huang Y.Y., Han H.J. Synthesis, experimental studies, and analysis of a new calcium-based carbon dioxide absorbent. Energy Fuels. 2005;19:1447–1452. doi: 10.1021/ef0496799. DOI

Franchi R.S., Harlick P.J., Sayari A. Applications of pore-expanded mesoporous silica. 2. Development of a high-capacity, water-tolerant adsorbent for CO2. Ind. Eng. Chem. Res. 2005;44:8007–8013. doi: 10.1021/ie0504194. DOI

Ding Y., Alpay E. Equilibria and kinetics of CO2 adsorption on hydrotalcite adsorbent. Chem. Eng. Sci. 2000;55:3461–3474. doi: 10.1016/S0009-2509(99)00596-5. DOI

Srivatsa S.C., Bhattacharya S. Amine-based CO2 capture sorbents: A potential CO2 hydrogenation catalyst. J. CO2 Util. 2018;26:397–407. doi: 10.1016/j.jcou.2018.05.028. DOI

Li J.R., Kuppler R.J., Zhou H.C. Selective gas adsorption and separation in metal–organic frameworks. Chem. Soc. Rev. 2009;38:1477–1504. doi: 10.1039/b802426j. PubMed DOI

Wang H., Bai J.Q., Yin Y., Wang S.F. Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic framework. J. Mol. Graph. Model. 2020;96:107533. doi: 10.1016/j.jmgm.2020.107533. PubMed DOI

Ozensoy E., Goodman D.W. Vibrational spectroscopic studies on CO adsorption, NO adsorption CO+ NO reaction on Pd model catalysts. Phys. Chem. Chem. Phys. 2004;6:3765–3778. doi: 10.1039/b402302a. DOI

Joshi A.M., Tucker M.H., Delgass W.N., Thomson K.T. CO adsorption on pure and binary-alloy gold clusters: A quantum chemical study. J. Chem. Phys. 2006;125:194707. doi: 10.1063/1.2375094. PubMed DOI

Abdulrasheed A.A., Jalil A.A., Triwahyono S., Zaini M.A.A., Gambo Y., Ibrahim M. Surface modification of activated carbon for adsorption of SO2 and NOX: A review of existing and emerging technologies. Renew. Sustain. Energ. Rev. 2018;94:1067–1085. doi: 10.1016/j.rser.2018.07.011. DOI

Niu J., Miao J., Zhang H., Guo Y., Li L., Cheng F. Focusing on the impact of inherent minerals in coal on activated carbon production and its performance: The role of trace sodium on SO2 and/or NO removal. Energy. 2023;263:125638. doi: 10.1016/j.energy.2022.125638. DOI

Rodriguez J.A. The chemical properties of bimetallic surfaces: Importance of ensemble and electronic effects in the adsorption of sulfur and SO2. Prog. Surf. Sci. 2006;81:141–189. doi: 10.1016/j.progsurf.2006.02.001. DOI

Yi H., Deng H., Tang X., Yu Q., Zhou X., Liu H. Adsorption equilibrium and kinetics for SO2, NO, CO2 on zeolites FAU and LTA. J. Hazard. Mater. 2012;203:111–117. doi: 10.1016/j.jhazmat.2011.11.091. PubMed DOI

Wang L., Xuan C., Zhang X., Sun R., Cheng X., Wang Z., Ma C. NOx Adsorption Mechanism of Coal-Based Activated Carbon Modified with Trace Potassium: In Situ DRIFTS and DFT Study. Energy Fuels. 2022;36:7633–7650. doi: 10.1021/acs.energyfuels.2c00814. DOI

Zhao R., Liu G., Wei G., Gao J., Lu H. Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal. ACS Omega. 2021;6:33735–33746. doi: 10.1021/acsomega.1c05000. PubMed DOI PMC

Zeng W., Tan S.J., Liu M., Zhang D., Liu L., Do D.D. New Insights into the Capture of Low-level Gaseous Pollutants in Indoor Environment by Carbonaceous Materials: Effects of Functional Groups, Pore Size, and Presence of Moist. Sep. Purif. Technol. 2022;298:121652. doi: 10.1016/j.seppur.2022.121652. DOI

Wang J., Yang M., Deng D., Qiu S. The adsorption of NO, NH3, N2 on carbon surface: A density functional theory study. J. Mol. Model. 2017;23:262. doi: 10.1007/s00894-017-3429-2. PubMed DOI

Najser T., Gaze B., Knutel B., Verner A., Najser J., Mikeska M., Chojnacki J., Němček O. Analysis of the Effect of Catalytic Additives in the Agricultural Waste Combustion Process. Materials. 2022;15:3526. doi: 10.3390/ma15103526. PubMed DOI PMC

Towler G., Sinnott R. Chemical Engineering Design: Principles, Practice and Economic of Plant and Process Design. 2nd ed. Elsevier; Amsterdam, The Netherlands: 2013. Process Flowsheet Development; pp. 33–102.

Das T.K. Industrial Environmental Management: Engineering, Science, and Policy. 1st ed. Wiley; Hoboken, NJ, USA: 2020. Industrial Pollution Sources, Its Characterization, Estimation, and Treatment; pp. 71–113.

BIOVIA . Materials Studio 7.0. Dassault Systèmes; San Diego, CA, USA: 2013.

Chen P., Nishiyama Y., Putaux J.L., Mazeau K. Diversity of potential hydrogen bonds in cellulose I revealed by molecular dynamics simulation. Cellulose. 2014;21:897–908. doi: 10.1007/s10570-013-0053-x. DOI

Verenich S., Paul S., Pourdeyhimi B. Surface and bulk properties of glycidyl methacrylate modified polypropylene: Experimental and molecular modeling studies. J. Appl. Polym. Sci. 2008;108:2983–2987. doi: 10.1002/app.27780. DOI

Wyckoff R.W.G. Crystal Structures. 2nd ed. Wiley; New York, NY, USA: 1963.

Weiss Z., Kužvart M. Clay Minerals: Their Nanostructure and Utilization. 1st ed. Karolinum; Prague, Czech Republic: 2005.

Bednárek J., Matějová L., Jankovská Z., Vaštyl M., Sokolová B., Peikertová P., Šiler P., Verner A., Tokarský J., Koutník I., et al. The Influence of Structural Properties on the Adsorption Capacities of Microwave-assisted Biochars for Metazachlor Removal from Aqueous Solutions. J. Environ. Chem. Eng. 2022;10:108003. doi: 10.1016/j.jece.2022.108003. DOI

Sun H. COMPASS: An ab initio force-field optimized for condensed-phase applications—Overview with details on alkane and benzene compounds. J. Phys. Chem. 1998;102:7338–7364. doi: 10.1021/jp980939v. DOI

Bazooyar F., Momany F.A., Bolton K. Validating empirical force fields for molecular-level simulation of cellulose dissolution. Comput. Theor. Chem. 2012;984:119–127. doi: 10.1016/j.comptc.2012.01.020. DOI

Deckers F., Rasim K., Schröder C. Molecular dynamics simulation of polypropylene: Diffusion and sorption of H2O, H2O2, H2, O2 and determination of the glass transition temperature. J. Polym. Res. 2022;29:463. doi: 10.1007/s10965-022-03304-y. DOI

Vijayakumar S.D., Ridzuan N. Molecular interaction study on Gemini surfactant and nanoparticles in wax inhibition of Malaysian crude oil. Asia-Pac. J. Chem. Eng. 2021;16:e2700. doi: 10.1002/apj.2700. DOI

Rai B., Sathish P., Tanwar J., Moon K.S., Fuerstenau D.W. A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals. J. Colloid Interface Sci. 2011;362:510–516. doi: 10.1016/j.jcis.2011.06.069. PubMed DOI

Thommes M., Kaneko K., Neimark A.V., Olivier J.P., Rodriguez-Reinoso F., Rouquerol J., Sing K.S. Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report) Pure Appl. Chem. 2015;87:1051–1069. doi: 10.1515/pac-2014-1117. DOI