《Table S4Adsorption energies (Ead) and the hydrogenation barriers (Ea, hydr) of ethylene over subsur

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《密度泛函理论计算研究表面应力对钯催化乙炔选择性加氢活性与选择性的影响（英文）》

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Based on the linear relationships between the adsorptionenergies and lattice strain，the scaling relationship between the adsorption energies can be established using the adsorption energy of C2H2 and H as descriptors；this is shown in Fig.2.It is found that the transition state（TS）energies are also linearly correlated with the corresponding initial state（IS）energies for the elementary steps involved in the hydrogenation of C2H2 to C2H4 over Pd（111）surfaces with different strains.All the TS-IS scaling relations are also presented in Fig.2.The corresponding activation barriers and reaction energies of the elementary reaction steps involved in the hydrogenation of acetylene to ethylene over the pristine Pd（111）surfaces with different lattice constants can be found in Table S1.