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Pt-substituted rutile SnO2 (110) surface: first-principles study on its adsorption of formaldehyde

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Abstract

This work presents an extensive study for analyzing the adsorption mechanism of formaldehyde on pure and Pt-substituted rutile SnO2 (110) surfaces via the Density Functional Theory (DFT) method. Out of the two suitable surface sites for Pt-substitution, namely, Sn5c and Sn6c, the latter was found to be more suitable. Three formaldehyde configurations were considered, monodentate η1(O)-straight, monodentate η1(O)-tilted, and bidentate η2(O, C)-tilted. It was found that after Pt-substitution, the adsorption energies for η1(O)-tilted and η2(O, C)-tilted formaldehyde geometries were slightly improved. This improvement was found to be due to electron injection by Pt into the band gap of the surface combined with the stability of the formaldehyde orientation. Also, the overall adsorption energy values were better for the tilted configurations rather than those for the straight geometry. The changes in surface structure and bond lengths after optimization are seen to aid the adsorption mechanism by inducing steric effects and improved electrostatic interactions. Bader charge analysis shows two-fold interactions of charge transfer as well as only one-fold interaction in the cases of tilted and straight geometries respectively. Charge density difference (CDD) plots visually verified the above-stated results. The total density of states showed the injection of additional electronic states near zero energy (Fermi energy) level after Pt-substitution and an additional peak upon introduction of the gas molecule. PDOS plots were obtained to analyze the contribution of the orbitals of surface sites and the gas molecules to the gas adsorption mechanism. The recovery times for all the systems were obtained.

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Funding

The author would like to thank DST-INSPIRE for providing the necessary funding in research as well as NIT Meghalaya for providing the requisite computational resources.

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Authors and Affiliations

  1. National Institute of Technology Meghalaya, Bijni Complex, Laitumkhrah, Shillong, Meghalaya, 793003, India

    Shaheen Gulshanah & Ayon Bhattacharjee

Authors
  1. Shaheen Gulshanah
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  2. Ayon Bhattacharjee
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Contributions

SG performed the simulations and prepared the manuscript. AB supervised the work and revised the manuscript.

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Correspondence to Ayon Bhattacharjee.

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Gulshanah, S., Bhattacharjee, A. Pt-substituted rutile SnO2 (110) surface: first-principles study on its adsorption of formaldehyde. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03176-6

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