Abstract
Carbon dioxide (CO2) emission from continuously growing industries is one of the biggest global issues facing mankind as CO2 harms the environment and human health. To avoid the hazards of CO2, the development of materials for the efficient capture of CO2 is in high demand. Owing to the high surface area, nanotubes have a great potential for CO2 capture. In particular, silicon carbide nanotubes (SiCNTs) with large and partially heteropolar bonds are promising materials for CO2 capture, and extensive studies in this direction are needed. Here, a study on the CO2 capture behavior of metal (Cu, Pd and Ti) decorated SiCNTs using first principle calculations based on density functional theory is reported. The CO2 capture properties are investigated by calculations of band structure, the density of states (DOS), adsorption energy, and charge transfer. The findings show that CO2 adsorption on Cu-decorated SiCNT undergoes spontaneous exothermic reaction while the reactions are endothermic on Pd and Ti-decorated SiCNTs with notable change of the band structure and density of states of all nanotubes. Interestingly, analyses of adsorption energies show the chemisorptions of CO2 in Cu and Pd-decorated SiCNTs with high adsorption energies and the physisorption of CO2 in Ti-decorated SiCNT with low adsorption energy. The study underscores the potential of metal-decorated SiCNTs for efficient CO2 capture technology.
Similar content being viewed by others
Data Availability
All data generated or analysed during this study are included in this published article.
References
Yu KMK, Curcic I, Gabriel J, Tsang SCE (2008) Recent advances in CO2 capture and utilization. ChemSusChem: Chem Sustain Energ Mater 1(11):893–9
Yu C-H, Huang C-H, Tan C-S (2012) A review of CO2 capture by absorption and adsorption. Aerosol and Air Quality Research 12(5):745–769
Koytsoumpa EI, Bergins C, Kakaras E (2018) The CO2 economy: Review of CO2 capture and reuse technologies. The Journal of Supercritical Fluids 132:3–16
Ganji MD, Jameh-Bozorgi S, Rezvani M (2016) A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective. Appl Surf Sci 384:175–181
Ganji MD, Rezvani M (2013) Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation. J Mol Model 19:1259–1265
Ganji M, Seyed-Aghaei N, Taghavi M, Rezvani M, Kazempour F (2011) Ammonia adsorption on SiC nanotubes: a density functional theory investigation. Fullerenes, Nanotubes, Carbon Nanostruct 19(4):289–299
Singh RS (2022) Sulfur-doped silicon carbide nanotube as a sensor for detecting liquefied petroleum gas at room temperature. Diam Relat Mater 124:108932
Chatterjee S, Jeevanandham S, Mukherjee M, Vo D-VN, Mishra V (2021) Significance of re-engineered zeolites in climate mitigation–A review for carbon capture and separation. J Environ Chem Eng 9(5):105957
Khdary NH, Alayyar AS, Alsarhan LM, Alshihri S, Mokhtar M (2022) Metal oxides as catalyst/supporter for CO2 capture and conversion, review. Catalysts 12(3):300
Li L, Jung HS, Lee JW, Kang YT (2022) Review on applications of metal–organic frameworks for CO2 capture and the performance enhancement mechanisms. Renew Sustain Energy Rev 162:112441
Su F, Lu C, Cnen W, Bai H, Hwang JF (2009) Capture of CO2 from flue gas via multiwalled carbon nanotubes. Sci Total Environ 407(8):3017–3023
Choi H, Park YC, Kim Y-H, Lee YS (2011) Ambient carbon dioxide capture by boron-rich boron nitride nanotube. J Am Chem Soc 133(7):2084–2087
Balasubramanian R, Chowdhury S (2015) Recent advances and progress in the development of graphene-based adsorbents for CO2 capture. Journal of Materials Chemistry A 3(44):21968–21989
Chowdhury S, Balasubramanian R (2016) Three-dimensional graphene-based porous adsorbents for postcombustion CO2 capture. Ind Eng Chem Res 55(29):7906–7916
Singh RS, Li D, Xiong Q, Santoso I, Yu X, Chen W et al (2016) Anomalous photoresponse in the deep-ultraviolet due to resonant excitonic effects in oxygen plasma treated few-layer graphene. Carbon 106:330–335
Singh RS, Gautam A, Rai V (2019) Graphene-based bipolar plates for polymer electrolyte membrane fuel cells. Front Mater Sci 13(3):217–241
Singh RS, Jansen M, Ganguly D, Kulkarni GU, Ramaprabhu S, Choudhary SK et al (2022) Shellac derived graphene films on solid, flexible, and porous substrates for high performance bipolar plates and supercapacitor electrodes. Renewable Energy 181:1008–1022
Cinke M, Li J, Bauschlicher CW Jr, Ricca A, Meyyappan M (2002) CO2 adsorption in single-walled carbon nanotubes. Chem Phys Lett 376(5–6):761–766
Quinonero D, Frontera A, Deya PM (2012) Feasibility of single-walled carbon nanotubes as materials for CO2 adsorption: a DFT study. The Journal of Physical Chemistry C 116(39):21083–21092
Hsu S-C, Lu C, Su F, Zeng W, Chen W (2010) Thermodynamics and regeneration studies of CO2 adsorption on multiwalled carbon nanotubes. Chem Eng Sci 65(4):1354–1361
Du A, Sun C, Zhu Z, Lu G, Rudolph V, Smith SC (2009) The effect of Fe doping on adsorption of CO2/N2 within carbon nanotubes: a density functional theory study with dispersion corrections. Nanotechnology 20(37):375701
Shao P, Kuang X-Y, Ding L-P, Yang J, Zhong M-M (2013) Can CO2 molecule adsorb effectively on Al-doped boron nitride single walled nanotube? Appl Surf Sci 285:350–356
Singh RS (2015) Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study. AIP Adv 5(11):117150
Keller L, Ohs B, Lenhart J, Abduly L, Blanke P, Wessling M (2018) High capacity polyethylenimine impregnated microtubes made of carbon nanotubes for CO2 capture. Carbon 126:338–345
Lu C, Bai H, Wu B, Su F, Hwang JF (2008) Comparative study of CO2 capture by carbon nanotubes, activated carbons, and zeolites. Energy Fuels 22(5):3050–3056
Norouzi AM, Kojabad ME, Chapalaghi M, Hosseinkhani A, Lay EN (2022) Polyester-based polyurethane mixed-matrix membranes incorporating carbon nanotube-titanium oxide coupled nanohybrid for carbon dioxide capture enhancement: Molecular simulation and experimental study. J Mol Liq 360:119540
Nguyen TTH, Le Minh C, Nguyen NH (2017) A theoretical study of carbon dioxide adsorption and activation on metal-doped (Fe Co, Ni) carbon nanotube. Comput Theor Chem 1100:46–51
Zhou H, Xie J, Ban S (2015) Insights into the ultrahigh gas separation efficiency of Lithium doped carbon nanotube membrane using carrier-facilitated transport mechanism. J Membr Sci 493:599–604
Lima KAL, Cunha WFd, Monteiro FF, Enders BG (2019) Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes. J Mol Model 25(12):1–7
Pham-Huu C, Keller N, Ehret G, Ledoux MJ (2001) The first preparation of silicon carbide nanotubes by shape memory synthesis and their catalytic potential. J Catal 200(2):400–410
Wu I, Guo G (2007) Optical properties of SiC nanotubes: An ab initio study. Phys Rev B 76(3):035343
Taguchi T, Igawa N, Yamamoto H, Jitsukawa S (2005) Synthesis of silicon carbide nanotubes. J Am Ceram Soc 88(2):459–461
Zhang Y, Huang H (2008) Stability of single-wall silicon carbide nanotubes–molecular dynamics simulations. Comput Mater Sci 43(4):664–669
Singh RS, Solanki A (2016) Modulation of electronic properties of silicon carbide nanotubes via sulphur-doping: an ab initio study. Phys Lett A 380(11–12):1201–1204
Singh RS (2016) Hydrogen adsorption on sulphur-doped SiC nanotubes. Materials Research Express 3(7):075014
Singh RS, Solanki A (2016) Hydrogen adsorption in metal-decorated silicon carbide nanotubes. Chem Phys Lett 660:155–159
Zhao J-x, Ding Y-h (2009) Can silicon carbide nanotubes sense carbon dioxide? J Chem Theory Comput 5(4):1099–1105
Sun X-H, Li C-P, Wong W-K, Wong N-B, Lee C-S, Lee S-T et al (2002) Formation of silicon carbide nanotubes and nanowires via reaction of silicon (from disproportionation of silicon monoxide) with carbon nanotubes. J Am Chem Soc 124(48):14464–14471
Keller N, Pham-Huu C, Ehret G, Keller V, Ledoux MJ (2003) Synthesis and characterisation of medium surface area silicon carbide nanotubes. Carbon 41(11):2131–2139
Han Z, Zhu H, Zou Y, Lu J, Zhu F, Ning Q (2022) Band gap regulation and a selective preparation method for single-walled silicon carbide nanotubes. Results in Physics 105658.
Latu-Romain L, Ollivier M, Thiney V, Chaix-Pluchery O, Martin M (2013) Silicon carbide nanotubes growth: an original approach. J Phys D: Appl Phys 46(9):092001
Vatankhah C, Badehian HA (2021) Electronic and optical properties of armchair silicon carbide nanotubes from first principles. Optik 237:166740
Lin W-q, Li F, Chen G-h, Xiao S-t, Wang L-y, Wang Q (2020) A study on the adsorptions of SO2 on pristine and phosphorus-doped silicon carbide nanotubes as potential gas sensors. Ceram Int 46(16):25171–25188
Mpourmpakis G, Froudakis GE, Lithoxoos GP, Samios J (2006) SiC nanotubes: a novel material for hydrogen storage. Nano Lett 6(8):1581–1583
Bagherinia MA, Shadman M (2014) Investigations of CO2, CH4 and N2 physisorption in single-walled silicon carbon nanotubes using GCMC simulation. International Nano Letters 4(1):1–10
Mahdavifar Z, Abbasi N, Shakerzadeh E (2013) A comparative theoretical study of CO2 sensing using inorganic AlN, BN and SiC single walled nanotubes. Sens Actuators, B Chem 185:512–522
De Boer J (1957) 50 endothermic chemisorption and catalysis. Advances in Catalysis. 9: Elsevier; 1957. p. 472–80
Xu S, Irle S, Musaev D, Lin M-C (2006) Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO x and NO x on the graphite (0001) surface. J Phys Chem B 110(42):21135–21144
Rezaei-Sameti M, Hemmati N (2016) N2O interaction with the pristine and 1Ca-and 2Ca-doped beryllium oxide nanotube: a computational study. Journal of Nanostructure in Chemistry 6(4):343–355
Aghahosseini A, Edjlali L, Jamehbozorgi S, Rezvani M, Ghasemi E (2023) Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations. J Mol Liq 369:120865
Tanreh S, Rezvani M, Ganji MD (2023) Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution. J Phys Chem Solids 174:111171
Ganji M (2008) Theoretical study of the adsorption of CO2 on tungsten carbide nanotubes. Phys Lett A 372(18):3277–3282
Acknowledgements
The author acknowledges OP Jindal University, Raigarh and National Institute of Technology Kurukshetra, India to encourage and support for doing the research.
Funding
The author declares that no funds, grants, or other support were received during the preparation of this manuscript.
Author information
Authors and Affiliations
Contributions
Ram Sevak Singh conceptualized, used methodology and software, did formal analysis, and wrote the whole manuscript.
Corresponding author
Ethics declarations
Ethics Approval
Not applicable.
Consent to Participate
Not applicable.
Consent for Publication
Not applicable.
Competing Interests
The author declares that he has no known competing financial interests.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Singh, R.S. CO2 Capture by Metal-Decorated Silicon Carbide Nanotubes. Silicon 15, 4501–4511 (2023). https://doi.org/10.1007/s12633-023-02368-9
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12633-023-02368-9