Coadsorption of CO and O on Ir(1 0 0): First principles calculations |
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Authors: | I.A. ErikatB.A. Hamad J.M. Khalifeh |
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Affiliation: | a Department of Physics, Jerash University, Jerash-26150, Jordan b Department of Physics, University of Jordan, Amman 11942, Jordan |
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Abstract: | Density functional theory (DFT) calculations with generalized gradient approximation (GGA) are performed to investigate the structural, electronic and energetic properties of Ir(1 0 0)-(mCO+nO), m=1, 2; n=1, 2 and 3, coadsorption systems. The stability of coadsorbed oxygen is not affected by the increase of CO coverage from 0.25 ML to 0.50 ML. However, the stability of CO increases by increasing O coverage from 0.25 ML to 0.50 ML and 0.75 ML as a result of the rumpling of the topmost Ir layer. |
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Keywords: | DFT Adsorption Interaction Ir(1 0 0) surface CO O |
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