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First principle study on alkali metals promotion of CO oxidation over Ir(100)
Author(s) -
Erikat Ihsan A.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552437
Subject(s) - chemistry , alkali metal , oxidation state , adsorption , atom (system on chip) , reactivity (psychology) , density functional theory , redox , catalysis , potassium , lithium (medication) , transition metal , inorganic chemistry , computational chemistry , organic chemistry , medicine , alternative medicine , pathology , computer science , embedded system , endocrinology
The effects of adsorption of lithium and potassium atoms on CO oxidation at Ir(100) surface are investigated by using density functional theory (DFT) within generalized gradient approximation (GGA). The reaction path, transition state, and energy barrier are obtained by using climbing image nudged elastic band method (CI‐NEB). The results of CO oxidation on Ir(100)‐(3 × 2) clean surface indicate that the energy barrier is related to the changes of energy that caused by the movements of the reactant from the initial state to the transition state. The coadsorption of A (A for alkali, A = Li or K) atoms on Ir(100)‐(3 × 2)‐(CO–O) system promote the CO oxidation. In particular, the alkali atom induces changes in the reaction path and energy barrier. Potassium atom induces a large reduction in the reaction barrier more than Li atom. K atom interacts directly with the reactant, which stabilizes the reactant and increases the reactivity of the catalyst. The bent CO 2 appears at the transition state for CO oxidation reaction on both alkali‐precovered Ir(100) surface (A = K or Li).