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On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene


  • Funding from the Lundbeck Foundation, the Danish National Research Foundation, the Danish Research Councils (STVF), and the Danish Center for Scientific Computing is gratefully acknowledged.


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Summing Me up: DFT calculations have shown that alloying, subsurface carbon, and hydride formation, all increase the selectivity of Pd catalysts for acetylene hydrogenation by weakening the surface–adsorbate bond. A simple descriptor—the adsorption energy of a methyl group—has been used to quantify and compare the different effects in the adsorption of acetylene and ethylene on various transition-metal surfaces (see picture).