https://doi.org/10.1140/epjb/s10051-022-00430-w
Regular Article - Solid State and Materials
First principle study for the influence of alkali metals (Li, Na, K) on the adsorption of O and CO on Ir(100) surface
1
Department of Physics, Isra University, Amman, Jordan
2
Department of Chemistry, Isra University, Amman, Jordan
3
Physics Department, The University of Jordan, 11942, Amman, Jordan
4
Department of Physics, University of Arkansas, 72701, Fayetteville, AR, USA
Received:
21
January
2022
Accepted:
28
September
2022
Published online:
18
October
2022
Alkali metals (AM) are used in various technological applications in surface catalysis. Adsorption of AM (AM = Li, Na, K) on Ir(100) surface and the adsorption of O or CO on AM pre-adsorbed Ir(100) with different coverages are investigated using density functional theory (DFT). This work aimed to gain a deep understanding to the effects of the pre-adsorption of alkali atoms on O(CO)/Ir(100) system. The adsorption of Li atom on Ir(100) clean surface is found to be more energetically favorable than Na and K atoms at all coverages. The stability of coadsorbed O atom in general increases with the presence of AMs and depends on the coverage. The pre-adsorption of K atom increases the stability of CO. Direct bond between AM and O (CO) modifies the electronic charge of the coadsorbates and causes the change in the coadsorption energy and bond length.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor 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.
