Skip to main content
SpringerLink
Log in

Metal clusters/modified graphene composites with enhanced CO adsorption: a density functional theory approach

  • Research Paper
  • Published:
Journal of Nanoparticle Research Aims and scope Submit manuscript

Abstract

Carbon monoxide (CO) detection and monitoring are necessary to prevent problems to human health. Therefore, the density functional theory was employed to examine the CO adsorption on metal clusters deposited on pristine and modified (defective and doped) graphene. First, the stability of Cu4 and Ni4 clusters deposited on pristine and modified graphene was determined. Then, the CO adsorption on metal clusters deposited on pristine and modified graphene was investigated. The interaction energies of the metal clusters deposited on modified graphene are higher than those supported on pristine graphene, which suggests that modified graphene materials are better support materials for these clusters. The metal clusters supported on graphene-based materials exhibit a good sensitivity toward the CO molecule. Therefore, these studied composites can be good candidates for CO detection.

Graphical Abstract

Metal clusters/modified graphene composites were investigated as CO sensors using the density functional theory

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Data Availability

Datasets analysed during the current study are available from the corresponding author on reasonable request.

References

  1. Tian W, Liu X, Yu W (2018) Research progress of gas sensor based on graphene and its derivatives: A review. Appl Sci 8:1118

    Article  Google Scholar 

  2. Mahajan S, Jagtap S (2020) Metal-oxide semiconductors for carbon monoxide (CO) gas sensing: A review. Appl Mater Today 18:100483

    Article  Google Scholar 

  3. Pineda-Reyes AM, Herrera-Rivera MR, Rojas-Chávez H, Cruz-Martínez H, Medina DI (2021) Recent advances in ZnO-based carbon monoxide sensors: role of doping. Sensors 21:4425

    Article  CAS  Google Scholar 

  4. Valdés-Madrigal MA, Montejo-Alvaro F, Cernas-Ruiz AS, Rojas-Chávez H, Román-Doval R, Cruz-Martinez H, Medina DI (2021) Role of defect engineering and surface functionalization in the design of carbon nanotube-based nitrogen oxide sensors. Int J Mol Sci 22:12968

    Article  Google Scholar 

  5. Bhati VS, Hojamberdiev M, Kumar M (2020) Enhanced sensing performance of ZnO nanostructures-based gas sensors: A review. Energy Rep 6:46–62

    Article  Google Scholar 

  6. Zhang H, Chen WG, Li YQ, Song ZH (2018) Gas sensing performances of ZnO hierarchical structures for detecting dissolved gases in transformer oil: A mini review. Front Chem 6:508

    Article  CAS  Google Scholar 

  7. Varghese SS, Lonkar S, Singh KK, Swaminathan S, Abdala A (2015) Recent advances in graphene based gas sensors. Sens Actuators B Chem 218:160–183

    Article  CAS  Google Scholar 

  8. Chen Z, Wang J, Wang Y (2021) Strategies for the performance enhancement of graphene-based gas sensors: a review. Talanta 235:122745

    Article  CAS  Google Scholar 

  9. Milowska KZ, Majewski JA (2014) Graphene-based sensors: theoretical study. J Phys Chem C 118:17395–17401

    Article  CAS  Google Scholar 

  10. Kaushal S, Kaur M, Kaur N, Kumari V, Singh PP (2020) Heteroatom-doped graphene as sensing materials: a mini review. RSC Adv 10:28608–28629

    Article  CAS  Google Scholar 

  11. Cruz-Martínez H, Rojas-Chávez H, Montejo-Alvaro F, Peña-Castañeda YA, Matadamas-Ortiz PT, Medina DI (2021) Recent developments in graphene-based toxic gas sensors: a theoretical overview. Sensors 21:1992

    Article  Google Scholar 

  12. Tang Y, Chen W, Li C, Pan L, Dai X, Ma D (2015) Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules. Appl Surf Sci 342:191–199

    Article  CAS  Google Scholar 

  13. Rad AS, Abedini E (2016) Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first principles study. Appl Surf Sci 360:1041–1046

    Article  CAS  Google Scholar 

  14. Zhang YH, Chen YB, Zhou KG, Liu CH, Zeng J, Zhang HL, Peng Y (2009) Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnol 20:185504

    Article  Google Scholar 

  15. Tit N, Said K, Mahmoud NM, Kouser S, Yamani ZH (2017) Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: role of intrinsic defects on gas sensing. Appl Surf Sci 394:219–230

    Article  CAS  Google Scholar 

  16. Shukri MSM, Saimin MNS, Yaakob MK, Yahya MZA, Taib MFM (2019) Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: a first principles study. Appl Surf Sci 494:817–828

    Article  CAS  Google Scholar 

  17. Yang S, Lei G, Xu H, Xu B, Li H, Lan Z, Wang Z, Gu H (2019) A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field. Appl Surf Sci 480:205–211

    Article  CAS  Google Scholar 

  18. Impeng S, Junkaew A, Maitarad P, Kungwan N, Zhang D, Shi L, Namuangruk S (2019) A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: a first principle study. Appl Surf Sci 473:820–827

    Article  CAS  Google Scholar 

  19. Tang Y, Zhang H, Chen W, Li Z, Liu Z, Teng D, Dai X (2020) Modulating geometric, electronic, gas sensing and catalytic properties of single-atom Pd supported on divacancy and N-doped graphene sheets. Appl Surf Sci 508:145245

    Article  CAS  Google Scholar 

  20. Xie T, Wang P, Tian C, Zhao G, Jia J, Zhao C, Wu H (2021) The adsorption behavior of gas molecules on Co/N Co–doped graphene. Molecules 26:7700

    Article  CAS  Google Scholar 

  21. Fampiou I, Ramasubramaniam A (2013) CO adsorption on defective graphene-supported Pt13 nanoclusters. J Phys Chem C 117:19927–19933

    Article  CAS  Google Scholar 

  22. Wang YR, Wang LF, Ma SH (2019) Role of defects in tuning the adsorption of CO over graphene-supported Co13 cluster. Appl Surf Sci 481:1080–1088

    Article  CAS  Google Scholar 

  23. Neese F (2018) Software update: the ORCA program system, version 4.0. Wiley Interdiscip Rev Comput Mol Sci 8:e1327

    Article  Google Scholar 

  24. Zhang Y, Yang W (1998) Comment on “Generalized gradient approximation made simple.” Phys Rev Lett 80:890

    Article  CAS  Google Scholar 

  25. Weigend F, Ahlrichs R (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys Chem Chem Phys 7:3297–3305

    Article  CAS  Google Scholar 

  26. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592

    Article  Google Scholar 

  27. Alonso-Lanza T, Mañanes A, Ayuela A (2017) Interaction of cobalt atoms, dimers, and Co4 clusters with circumcoronene: a theoretical study. J Phys Chem C 121:18900–18908

    Article  CAS  Google Scholar 

  28. Nieman R, Aquino AJ, Lischka H (2021) Exploration of graphene defect reactivity toward a hydrogen radical utilizing a preactivated circumcoronene model. J Phys Chem A 125:1152–1165

    Article  CAS  Google Scholar 

  29. Muñoz-Castro A, Gomez T, Carey DM, Miranda-Rojas S, Mendizabal F, Zagal JH, Arratia-Perez R (2016) Surface on surface. Survey of the monolayer gold–graphene interaction from Au12 and PAH via Relativistic DFT calculations. J Phys Chem C 120:7358–7364

    Article  Google Scholar 

  30. Cruz-Martínez H, Rojas-Chávez H, Valdés-Madrigal MA, López-Sosa L, Calaminici P (2022) Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study. Theor Chem Acc 141:46

    Article  Google Scholar 

  31. Martínez-Espinosa JA, Cruz-Martínez H, Calaminici P, Medina DI (2021) Structures and properties of Co13−xCux (x= 0–13) nanoclusters and their interaction with pyridinic N3-doped graphene nanoflake. Physica E 134:114858

    Article  Google Scholar 

  32. Jug K, Zimmermann B, Calaminici P, Köster AM (2002) Structure and stability of small copper clusters. J Chem Phys 116:4497–4507

    Article  CAS  Google Scholar 

  33. Chaves AS, Piotrowski MJ, Da Silva JL (2017) Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n= 2–15): A density functional theory investigation. Phys Chem Chem Phys 19:15484–15502

    Article  CAS  Google Scholar 

  34. Lopez Arvizu G, Calaminici P (2007) Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n⩽ 5) clusters. J Chem Phys 126:194102

    Article  Google Scholar 

  35. Song W, Lu WC, Wang CZ, Ho KM (2011) Magnetic and electronic properties of the nickel clusters Nin (n⩽ 30). Comput Theor Chem 978:41–46

    Article  CAS  Google Scholar 

  36. Badhani B, Kakkar R (2020) Adsorption of methyl isocyanate on M4 (M= Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study. Struct Chem 31:1983–1997

    Article  Google Scholar 

  37. Chen T, An L, Jia X (2021) The first-principles study of the adsorption of Cun (n= 2–4) clusters on graphene doped with B. Mol Phys 119:e1856430

    Article  Google Scholar 

  38. García-Rodríguez DE, Mendoza-Huizar LH, Díaz C (2017) A DFT study of Cu nanoparticles adsorbed on defective graphene. Appl Surf Sci 412:146–151

    Article  Google Scholar 

  39. Jin C, Cheng L, Feng G, Ye R, Lu ZH, Zhang R, Yu X (2022) Adsorption of transition-metal clusters on graphene and N-doped graphene: a DFT study. Langmuir 38:3694–3710

    Article  CAS  Google Scholar 

  40. Rêgo CR, Tereshchuk P, Oliveira LN, Da Silva JL (2017) Graphene-supported small transition-metal clusters: a density functional theory investigation within van der Waals corrections. Phys Rev B 95:235422

    Article  Google Scholar 

  41. Gao Z, Li A, Li X, Liu X, Ma C, Yang J, Yang W, Li H (2019) The adsorption and activation of oxygen molecule on nickel clusters doped graphene-based support by DFT. Mol Catal 477:110547

    Article  CAS  Google Scholar 

  42. Xu H, Chu W, Sun W, Jiang C, Liu Z (2016) DFT studies of Ni cluster on graphene surface: Effect of CO2 activation. RSC Adv 6:96545–96553

    Article  CAS  Google Scholar 

Download references

Funding

This research was funded by Tecnológico Nacional de México, grant numbers 11113.21-P and 15455.22-P.

Author information

Authors and Affiliations

  1. Tecnológico Nacional de México, Instituto Tecnológico del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, Santiago Suchilquitongo, 68230, Oaxaca, Mexico

    F. Montejo-Alvaro & H. Cruz-Martínez

  2. Instituto Politécnico Nacional, Escuela Superior de Ingeniería Mecánica y Eléctrica, E.S.I.M.E-Zacatenco; I.E., Edificio 2, U.P.A.L.M., Lindavista, Gustavo A. Madero, 07738, Ciudad de México, Mexico

    H. M. Alfaro-López

  3. Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Batalla 5 de Mayo S/N Esquina Fuerte de Loreto, Col. Ejército de Oriente, Alcaldía Iztapalapa, 09230, Ciudad de México, Mexico

    M. G. Salinas-Juárez

  4. Tecnológico Nacional de México, Instituto Tecnológico de Tláhuac II, Camino Real 625, Col. Jardines del Llano, San Juan Ixtayopan, Alcaldía Tláhuac, 13550, Ciudad de México, Mexico

    H. Rojas-Chávez

  5. Tecnológico Nacional de México, Instituto Tecnológico del Istmo, Panamericana 821, 2da., Juchitán de Zaragoza, 70000, Oaxaca, Mexico

    M. S. Peralta-González

  6. Facultad de Ingeniería, Arquitectura y Diseño, Universidad San Sebastián, Lago Panguipulli 1390, Puerto Montt, Chile

    F. J. Mondaca-Espinoza

Authors
  1. F. Montejo-Alvaro
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. H. M. Alfaro-López
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. G. Salinas-Juárez
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. H. Rojas-Chávez
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. M. S. Peralta-González
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. F. J. Mondaca-Espinoza
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. H. Cruz-Martínez
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

F. Montejo-Alvaro: Conceptualization, Methodology, Formal analysis, Data curation, Funding acquisition. H.M. Alfaro-López: Methodology, Formal analysis, Data curation, Writing- Original draft. M.G. Salinas-Juárez: Formal analysis, Data curation, Writing- Original draft. H. Rojas-Chávez: Formal analysis, Data curation, Writing- Original draft. M.S. Peralta-González: Formal analysis, Data curation, Writing-Original draft. F.J. Mondaca-Espinoza: Formal analysis, Data curation, Writing-Review and Editing. H. Cruz-Martínez: Conceptualization, Resources, Writing-Original draft, Writing-Review and Editing.

Corresponding author

Correspondence to H. Cruz-Martínez.

Ethics declarations

Conflict of interest

The authors declare no competing 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.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Montejo-Alvaro, F., Alfaro-López, H.M., Salinas-Juárez, M.G. et al. Metal clusters/modified graphene composites with enhanced CO adsorption: a density functional theory approach. J Nanopart Res 25, 11 (2023). https://doi.org/10.1007/s11051-022-05656-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11051-022-05656-4

Keywords

Search

Navigation