Size and symmetry dependent CO2 activation on Tin [n = 4, 8, 13] cluster: an insight from first principle

Delwar Ansary; Md Muttakin Sarkar; Narendra Nath Ghosh; Nabajyoti Baildya; Brindaban Roy

doi:10.1007/s44371-026-00630-8

journal article Open Access Mar 28, 2026

Size and symmetry dependent CO2 activation on Tin [n = 4, 8, 13] cluster: an insight from first principle

Delwar Ansary Md Muttakin Sarkar Narendra Nath Ghosh

Nabajyoti Baildya

Brindaban Roy

Discover Chemistry Vol. 3 No. 1 · Springer Science and Business Media LLC

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References

59

[1]

Conway TJ, Tans PP, Waterman LS, Thoning KW, Kitzis DR, Masarie KA, et al. Evidence for interannual variability of the carbon cycle from the National Oceanic and Atmospheric Administration/Climate Monitoring and Diagnostics Laboratory global air sampling network. J Geophys Res. 1994;99(D11):22831–55. 10.1029/94jd01951

[2]

Maginn EJ. What to do with CO2. ACS, Washington. 2010. 3478–9. 10.1021/jz101582c

[3]

Karl TR, Trenberth KE. Modern global climate change. Science. 2003;302(5651):1719–23. 10.1126/science.1090228

[4]

Zhang S, Wang D, Fan L, Wang C, Song L, Zhou C-a, et al. Efficient and robust CO2 hydrogenation to methanol achieved by copper nanoparticles anchored in copper phyllosilicate core-shell nanoreactor. Catal Today. 2024;435:114710. 10.1016/j.cattod.2024.114710

[5]

Tian P, Wei Y, Ye M, Liu Z. Methanol to olefins (MTO): from fundamentals to commercialization. ACS Catal. 2015;5(3):1922–38. 10.1021/acscatal.5b00007

[6]

Zhang J, Fang W, Liu Z, Tang R. Inorganic ionic polymerization: a bioinspired strategy for material preparation. Biogeotechnics. 2023;1(1):100004. 10.1016/j.bgtech.2023.100004

[7]

Wang Y, Konstantinou C, Tang S, Chen H. Applications of microbial-induced carbonate precipitation: a state-of-the-art review. Biogeotechnics. 2023;1(1):100008. 10.1016/j.bgtech.2023.100008

[8]

Olah GA, Goeppert A, Prakash GS. Beyond oil and gas: the methanol economy. Wiley, Hoboken. 2018. 10.1002/9783527805662

[9]

Fu T, Saracho AC, Haigh SK. Microbially induced carbonate precipitation (MICP) for soil strengthening: a comprehensive review. Biogeotechnics. 2023;1(1):100002. 10.1016/j.bgtech.2023.100002

[10]

Kondratenko EV, Mul G, Baltrusaitis J, Larrazábal GO, Pérez-Ramírez J. Status and perspectives of CO 2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes. Energy Environ Sci. 2013;6(11):3112–35. 10.1039/c3ee41272e

[11]

Brito-Ravicini A, Calle‐Vallejo F. Interplaying coordination and ligand effects to break or make adsorption‐energy scaling relations. Exploration: Wiley Online Library, Hoboken. 2022.20210062.

[12]

Etim UJ, Zhang C, Zhong Z. Impacts of the catalyst structures on CO2 activation on catalyst surfaces. Nanomaterials. 2021;11(12):3265. 10.3390/nano11123265

[13]

Carbon Dioxide Recycling: Emerging Large‐Scale Technologies with Industrial Potential

Elsje Alessandra Quadrelli, Gabriele Centi, Jean‐Luc Duplan et al.

ChemSusChem 2011 10.1002/cssc.201100473

[14]

Behrens M. Promoting the synthesis of methanol: understanding the requirements for an industrial catalyst for the conversion of CO 2. Angew Chem Int Ed. 2016;55:48. 10.1002/anie.201607600

[15]

Sarkar MM, Choudhury S, Mandal A, Mazumdar S, Ghosh NN, Chattopadhyay AP, et al. Electrochemical conversion of CO2 to fuel by MXenes (M2C): a first principles study. Next Sustain. 2024;4:100058. 10.1016/j.nxsust.2024.100058

[16]

Maiti R, Ghosh NN, Khan AA, Baildya N, Maiti DK. Comparative study of CO2 activation on alkali metals encapsulated III–V hollow nanocages: an insight from first-principles calculations. Phys Lett A. 2021;412:127554. 10.1016/j.physleta.2021.127554

[17]

Ghosh K, Mridha NK, Khan AA, Baildya N, Dutta T, Biswas K, et al. CO2 activation on transition metal decorated graphene quantum dots: an insight from first principles. Physica E. 2022;135:114993. 10.1016/j.physe.2021.114993

[18]

Chen W-F, Muckerman JT, Fujita E. Recent developments in transition metal carbides and nitrides as hydrogen evolution electrocatalysts. Chem Commun. 2013;49(79):8896–909. 10.1039/c3cc44076a

[19]

Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, et al. Two-dimensional transition metal carbides. ACS Nano. 2012;6(2):1322–31. 10.1021/nn204153h

[20]

Liu H, Duan C, Yang C, Shen W, Wang F, Zhu Z. A novel nitrite biosensor based on the direct electrochemistry of hemoglobin immobilized on MXene-Ti3C2. Sens Actuators B. 2015;218:60–6. 10.1016/j.snb.2015.04.090

[21]

Peng Q, Guo J, Zhang Q, Xiang J, Liu B, Zhou A, et al. Unique lead adsorption behavior of activated hydroxyl group in two-dimensional titanium carbide. J Am Chem Soc. 2014;136(11):4113–6. 10.1021/ja500506k

[22]

Tang T, Wang Z, Guan J. Achievements and challenges of copper-based single‐atom catalysts for the reduction of carbon dioxide to C2 + products. Exploration: Wiley Online Library, Hoboken. 2023. 20230011.

[23]

Baildya N, Ghosh NN, Chattopadhyay AP. Environmentally hazardous gas sensing ability of MoS 2-nanotubes: an insight from the electronic structure and transport properties. Nanoscale Adv. 2021;3(15):4528–35. 10.1039/d0na01037e

[24]

Grigoryan V, Springborg M. A theoretical study of the structure of Ni clusters (Ni N). Phys Chem Chem Phys. 2001;3(23):5135–9. 10.1039/b105831m

[25]

Saputro AG, Putra RI, Maulana AL, Karami MU, Pradana MR, Agusta MK, et al. Theoretical study of CO2 hydrogenation to methanol on isolated small Pdx clusters. J Energy Chem. 2019;35:79–87. 10.1016/j.jechem.2018.11.005

[26]

García AC, Moral-Vico J, Abo Markeb A, Sánchez A. Conversion of carbon dioxide into methanol using Cu–Zn nanostructured materials as catalysts. Nanomaterials. 2022;12(6):999. 10.3390/nano12060999

[27]

Sakamoto Y, Li A, Wang L, Men Y, Xiao P, Webley PA et al. Formation of Ni-rich Ni-Ga Alloy Clusters on the (221) Surface of Ni5Ga3 Intermetallic Compounds during CO2 Hydrogenation: an in-situ TEM Study. Mater Today Nano. 2025:100648. 10.1016/j.mtnano.2025.100648

[28]

Megha, Mondal K, Ghanty TK, Banerjee A. Adsorption and activation of CO2 on small-sized Cu–Zr bimetallic clusters. J Phys Chem A. 2021;125(12):2558–72. 10.1021/acs.jpca.1c00751

[29]

González S, Illas F, Fierro JL. Evidence for spontaneous CO2 activation on cobalt surfaces. Chem Phys Lett. 2008;454(4–6):262–8.

[30]

Ding X, De Rogatis L, Vesselli E, Baraldi A, Comelli G, Rosei R, et al. Interaction of carbon dioxide with Ni (110): a combined experimental and theoretical study. Phys Rev B—Condensed Matter Mater Phys. 2007;76(19):195425. 10.1103/physrevb.76.195425

[31]

Wang G-C, Jiang L, Pang X-Y, Nakamura J. Cluster and periodic DFT calculations: the adsorption of atomic nitrogen on M (111)(M = Cu, Ag, Au) surfaces. J Phys Chem B. 2005;109(38):17943–50. 10.1021/jp0500034

[32]

Swallow JE, Jones ES, Head AR, Gibson JS, David RB, Fraser MW, et al. Revealing the role of CO during CO2 hydrogenation on Cu surfaces with in situ soft X-ray spectroscopy. J Am Chem Soc. 2023;145(12):6730–40. 10.1021/jacs.2c12728

[33]

Iyemperumal SK, Deskins NA. Activation of CO 2 by supported Cu clusters. Phys Chem Chem Phys. 2017;19(42):28788–807. 10.1039/c7cp05718k

[34]

Azuma M, Hashimoto K, Hiramoto M, Watanabe M, Sakata T. Electrochemical reduction of carbon dioxide on various metal electrodes in low-temperature aqueous KHCO 3 media. J Electrochem Soc. 1990;137(6):1772. 10.1149/1.2086796

[35]

Alonso J. Electronic and atomic structure, and magnetism of transition-metal clusters. Chem Rev. 2000;100(2):637–78. 10.1021/cr980391o

[36]

Frisch M. gaussian 09, Revision d. 01, Gaussian: Inc, Wallingford CT. 2009. 201

[37]

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke

The Journal of Chemical Physics 1993 10.1063/1.464913

[38]

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt

The Journal of Chemical Physics 1985 10.1063/1.448975

[39]

A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al.

The Journal of Chemical Physics 10.1063/1.3382344

[40]

Mao JX. Atomic charges in molecules: a classical concept in modern com-putational chemistry. J Postdoctoral Res. 2014;2(2). 10.14304/surya.jpr.v2n2.2

[41]

O’boyle NM, Tenderholt AL, Langner KM. Cclib: a library for package-independent computational chemistry algorithms. J Comput Chem. 2008;29(5):839–45. 10.1002/jcc.20823

[42]

Salazar-Villanueva M, Hernández Tejeda PH, Pal U, Rivas-Silva JF, Rodríguez Mora JI, Ascencio JA. Stable Ti n (n = 2 – 15) clusters and their geometries: DFT calculations. J Phys Chem A. 2006;110(34):10274–8. 10.1021/jp061332e

[43]

Xu H, Chu W, Sun W, Jiang C, Liu Z. DFT studies of Ni cluster on graphene surface: effect of CO 2 activation. RSC Adv. 2016;6(99):96545–53. 10.1039/c6ra14009b

[44]

On Koopmans’ theorem in density functional theory

Takao Tsuneda, Jong-Won Song, Satoshi Suzuki et al.

The Journal of Chemical Physics 10.1063/1.3491272

[45]

de Oliveira OV, Pires JM, Neto AC, dos Santos JD. Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters. Chem Phys Lett. 2015;634:25–8. 10.1016/j.cplett.2015.05.069

[46]

Montejo-Alvaro F, Martínez-Espinosa JA, Rojas-Chávez H, Navarro-Ibarra DC, Cruz-Martínez H, Medina DI. CO2 Adsorption over 3 d Transition-Metal Nanoclusters Supported on Pyridinic N3-Doped Graphene: A DFT Investigation. Materials. 2022;15(17):6136. 10.3390/ma15176136

[47]

Liu B, Cheng L, Curtiss L, Greeley J. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces. Surf Sci. 2014;622:51–9. 10.1016/j.susc.2013.12.001

[48]

Li S, Guo Z. CO2 activation and total reduction on titanium (0001) surface. J Phys Chem C. 2010;114(26):11456–9. 10.1021/jp100147g

[49]

Gautam S, Dharamvir K, Goel N. CO2 adsorption and activation over medium sized Cun (n = 7, 13 and 19) clusters: A density functional study. Comput Theor Chem. 2013;1009:8–16. 10.1016/j.comptc.2012.12.010

[50]

Szalay M, Buzsáki D, Barabás J, Faragó E, Janssens E, Nyulászi L, et al. Screening of transition metal doped copper clusters for CO 2 activation. Phys Chem Chem Phys. 2021;23(38):21738–47. 10.1039/d1cp02220b

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Published: Mar 28, 2026
Vol/Issue: 3(1)
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Delwar Ansary, Md Muttakin Sarkar, Narendra Nath Ghosh, et al. (2026). Size and symmetry dependent CO2 activation on Tin [n = 4, 8, 13] cluster: an insight from first principle. Discover Chemistry, 3(1). https://doi.org/10.1007/s44371-026-00630-8

Size and symmetry dependent CO2 activation on Tin [n = 4, 8, 13] cluster: an insight from first principle

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