First principle study for the influence of alkali metals (Li, Na, K) on the adsorption of O and CO on Ir(100) surface

Ihsan Erikat (), Manal Alkhabbas and Bothina Hamad
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Ihsan Erikat: Isra University
Manal Alkhabbas: Isra University
Bothina Hamad: The University of Jordan

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 10, 1-9

Abstract: Abstract 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. Graphical abstract

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00430-w

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