The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire
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/subs...
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ndltd-TW-100PCCU05000052015-10-13T21:06:55Z http://ndltd.ncl.edu.tw/handle/46456510198463910524 The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire 利用理論計算來探討二氧化氮在純 Pd 和 Ni及Pd合金的奈米線上的吸附過程與分解反應 Jhou, Guan-Sing 周冠行 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. Chen, Hui-Lung 陳輝龍 2013 學位論文 ; thesis 81 zh-TW |
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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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author2 |
Chen, Hui-Lung |
author_facet |
Chen, Hui-Lung Jhou, Guan-Sing 周冠行 |
author |
Jhou, Guan-Sing 周冠行 |
spellingShingle |
Jhou, Guan-Sing 周冠行 The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
author_sort |
Jhou, Guan-Sing |
title |
The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
title_short |
The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
title_full |
The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
title_fullStr |
The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
title_full_unstemmed |
The NO2 Adsorption and Dissociation on pure Pd and Ni@Pd Nanowire |
title_sort |
no2 adsorption and dissociation on pure pd and ni@pd nanowire |
publishDate |
2013 |
url |
http://ndltd.ncl.edu.tw/handle/46456510198463910524 |
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