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
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
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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