Effect of Strain on the Reactivity of Metal Surfaces

Effect of Strain on the Reactivity of Metal Surfaces

1998 | Mavrikakis, Manos; Hammer, Bjørk; Nørskov, Jens Kehlet
The article "Effect of Strain on the Reactivity of Metal Surfaces" by Mavrikakis, Hammer, and Nørskov explores how strain affects the chemical properties of metal surfaces, specifically focusing on the adsorption of oxygen (O) and carbon monoxide (CO) on strained and unstrained Ru(0001) surfaces. The authors use self-consistent density functional theory (DFT) calculations to demonstrate that surface reactivity increases with lattice expansion, which is accompanied by an up-shift in the metal's $d$ states. This effect is attributed to the strain-induced changes in the position of the metal's $d$ bands, which alter the interaction strength between the adsorbate and the metal surface. The study reveals that the correlation between surface strain and adsorption energies or activation energy barriers is consistent across different adsorbates and metals, suggesting that surface strain can be used to tailor the catalytic activity of metals. The findings have implications for the design of catalysts and the understanding of surface chemistry in strained systems.The article "Effect of Strain on the Reactivity of Metal Surfaces" by Mavrikakis, Hammer, and Nørskov explores how strain affects the chemical properties of metal surfaces, specifically focusing on the adsorption of oxygen (O) and carbon monoxide (CO) on strained and unstrained Ru(0001) surfaces. The authors use self-consistent density functional theory (DFT) calculations to demonstrate that surface reactivity increases with lattice expansion, which is accompanied by an up-shift in the metal's $d$ states. This effect is attributed to the strain-induced changes in the position of the metal's $d$ bands, which alter the interaction strength between the adsorbate and the metal surface. The study reveals that the correlation between surface strain and adsorption energies or activation energy barriers is consistent across different adsorbates and metals, suggesting that surface strain can be used to tailor the catalytic activity of metals. The findings have implications for the design of catalysts and the understanding of surface chemistry in strained systems.
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