Tuning Electronic Properties of Adsorbates on ZrO2/Pt3Zr Thin Films: A DFT Study

Ho Viet Thang; Duong Thi Hong Phan; Nguyen Thi Minh Xuan

doi:10.62239/jca.2024.009

Authors

Ho Viet Thang The University of Danang, University of Science and Technology, Danang 550000, Viet Nam Author
Duong Thi Hong Phan The University of Danang, University of Science and Technology, Danang 550000, Viet Nam Author
Nguyen Thi Minh Xuan The University of Danang, University of Science and Technology, Danang 550000, Viet Nam Author

DOI:

https://doi.org/10.62239/jca.2024.009

Keywords:

Adsorption, charge transfer, ZrO2, ZrO2/Pt3Zr, DFT

Abstract

We study the absorption of single atom Au and dissociation of H₂ molecule on ZrO₂ film deposited on Pt₃Zr surface using density functional theory (DFT) calculations including dispersion and U Hubbard correction. Parallel studies are also done for freestanding thin film ZrO₂ for comparison. Compared to unsupported ZrO₂ thin films, where only physical adsorption or unfavorable adsorption was observed, a completely different behavior is found for Au and H₂ adsorbed on ZrO₂/Pt₃Zr films. This is accompanied by clear changes in the electronic structure of the adsorbates. Analysis of the Bader charge, the spin density as well as the density of states clearly show that the main reason causing the significant difference in adsorption characteristics of Au and H₂ on ZrO₂/Pt₃Zr as compared to freestanding ZrO₂ thin film is the charge transfer at the interface of ZrO₂/Pt₃Zr.

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References

E. Fortunato, P. Barquinha, R. Martins, Advances, Adv. Mater. 24 (2012) 2945–2986. https://doi.org/10.1002/adma.201103228

G. Pacchioni, Chem. Eur. J. 18 (2012) 10144–10158. https://doi.org/10.1002/chem.201201117

P. Luches, F. Pagliuca, S. Valeri, J. Phys. Chem. C. 115 (2011) 10718–10726. https://doi.org/10.1021/jp201139y

F. Tumino, C.S. Casari, M. Passoni, C.E. Bottani, A.L. Bassi, Nanotechnology. 27 (2016) 475703. https://doi.org/10.1088/0957-4484/27/47/475703

Y.D. Kim, J. Stultz, D.W. Goodman, Surf. Sci. 506 (2002) 228–234. https://doi.org/10.1016/S0039-6028(02)01386-9

Y. Gao, L. Zhang, Y. Pan, G. Wang, Y. Xu, W. Zhang, J. Zhu, Chin. Sci. Bull. 56 (2011) 502–507. https://doi.org/10.1007/s11434-010-4309-7

G. Pacchioni, L. Giordano, M. Baistrocchi, Phys. Rev. Lett. 94 (2005) 226104. https://doi.org/10.1103/PhysRevLett.94.226104

L. Giordano, G. Pacchioni, J. Goniakowski, N. Nilius, E.D.L. Rienks, H.-J. Freund, Phys. Rev. Lett. 101 (2008) 026102. https://doi.org/10.1103/PhysRevLett.101.026102

H.V. Thang, S. Tosoni, G. Pacchioni, Appl. Surf. Sci. 483 (2019) 133–139. https://doi.org/10.1016/j.apsusc.2019.03.240

K. Li, J.G. Chen, ACS Catal. 9 (2019) 7840–7861. https://doi.org/10.1021/acscatal.9b01943

[G. Pacchioni, ACS Catal. 4 (2014) 2874–2888. https://doi.org/10.1021/cs500791w

H. Li, J.-I.J. Choi, W. Mayr-Schmölzer, C. Weilach, C. Rameshan, F. Mittendorfer, J. Redinger, M. Schmid, G. Rupprechter, J. Phys. Chem. C. 119 (2015) 2462–2470. https://doi.org/10.1021/jp5100846

H. Li, C. Rameshan, A.V. Bukhtiyarov, I.P. Prosvirin, V.I. Bukhtiyarov, G. Rupprechter, Surf. Sci. 679 (2019) 139–146. https://doi.org/10.1016/j.susc.2018.08.028

G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15–50. https://doi.org/10.1016/0927-0256(96)00008-0

G. Kresse, J. Furthmüller, Phys. Rev. B. 54 (1996) 11169–11186. https://doi.org/10.1103/PhysRevB.54.11169

G. Kresse, D. Joubert, Phys. Rev. B. 59 (1999) 1758–1775. https://doi.org/10.1103/PhysRevB.59.1758

J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865

S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B. 57 (1998) 1505–1509. https://doi.org/10.1103/PhysRevB.57.1505.

A.R. Puigdollers, G. Pacchioni, Nanoscale. 9 (2017) 6866–6876. https://doi.org/10.1039/C7NR01904A

G. Teufer, Acta Cryst. 15 (1962) 1187–1187. https://doi.org/10.1107/S0365110X62003114.

S. Grimme, J. Comput Chem. 27 (2006) 1787–1799. https://doi.org/10.1002/jcc.20495.

S. Tosoni, J. Sauer, Phys. Chem. Chem. Phys. 12 (2010) 14330–14340. https://doi.org/10.1039/C0CP01261K

E. Sanville, S.D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 28 (2007) 899–908. https://doi.org/10.1002/jcc.20575

W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter. 21 (2009) 084204. https://doi.org/10.1088/0953-8984/21/8/084204

M. Yu, D.R. Trinkle, J. Chem. Phys. 134 (2011) 064111. https://doi.org/10.1063/1.3553716.

H.V. Thang, S. Tosoni, G. Pacchioni, ACS Catal. 8 (2018) 4110–4119. https://doi.org/10.1021/acscatal.7b03896

M. Yulikov, M. Sterrer, M. Heyde, H.-P. Rust, T. Risse, H.-J. Freund, G. Pacchioni, A. Scagnelli, Phys. Rev. Lett. 96 (2006) 146804. https://doi.org/10.1103/PhysRevLett.96.146804

C. Wu, L. Lin, J. Liu, J. Zhang, F. Zhang, T. Zhou, N. Rui, S. Yao, Y. Deng, F. Yang, W. Xu, J. Luo, Y. Zhao, B. Yan, X.-D. Wen, J.A. Rodriguez, D. Ma, Nat Commun. 11 (2020) 5767. https://doi.org/10.1038/s41467-020-19634-8

H.V. Thang, G. Pacchioni, ChemNanoMat. 5 (2019) 932–939. https://doi.org/10.1002/cnma.201900195