| Summary: | 碩士 === 中國文化大學 === 化學系應用化學碩士班 === 100 === Our calculations with spin-polarized density functional theory was carried out to characterize the adsorption and dissociation of NO2 molecule on the Pd and Ni@Pd nanowire, which are combine with 22 Pd and 6Ni@16Pd. The molecular structures and adsorbate/substrate interaction energies of NO2/Pd, NO /Pd, N/Pd ,O/Pd and NO2/Ni@Pd, NO / Ni@Pd, N/ Ni@Pd, O/ Ni@Pd configurations were predicted. It was shown that the barriers for the stepwise NO2 dissociation reaction for Pd, NO2(a), are -21.99 kcal/mol àNO(a)+O(a), are -48.08 kcal/mol (for NO-O bond activation the barriers are 15.52 kcal/mol), àN(a)+2O(a), are -30.07 kcal/mol (for N-O bond activation the barriers are 53.52 kcal/mol), for Ni@Pd, NO2(a), are -34.31 kcal/mol àNO(a)+O(a), are -78.53 kcal/mol (for NO-O bond activation the barriers are 3.98 kcal/mol), àN(a)+2O(a), are -89.08 kcal/mol (for N-O bond activation the barriers are 40.96 kcal/mol). It shows that the adsorption and dissociation of NO2 molecule of Ni@Pd nanowire is better than Pd nanowire.
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