| First-principles Calculations of H2O Adsorption Reaction on the GaN（0001） Surface |
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| 引用本文： | 胡春丽,陈勇,李俊篯.First-principles Calculations of H2O Adsorption Reaction on the GaN（0001） Surface[J].结构化学,2009,28(2):240-244. |
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| 作者姓名： | 胡春丽 陈勇 李俊篯 |
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| 作者单位： | Department of Chemistry,Fuzhou University,Fuzhou,Fujian 350002,China
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| 摘 要： | The adsorption and decomposition of H2O on GaN（0001） surface have been explored employing density functional theory （DFT）. Two distinct adsorption features of H2O on GaN（0001） corresponding to molecular adsorption and H-OH dissociative adsorption are revealed by our calculations. The activities of the surface reactions of H2O on GaN（0001） surface are investigated. For the stepwise processes of H2O decomposition into H2 in gas phase and adsorbed O atom （H2O（g）→H2O（chem）→OH（chem） ＋ H（chem）→2H（chem） ＋ O（chem）→H2（g） ＋ O（chem））, the first and second steps are facile and can even occur at room temperature; while the last two have high barriers and thus are difficult to proceed, especially the fourth step is endothermic. In short, H2O adsorption and decomposition into H2 in gas phase and adsorbed O atom on GaN（0001） surface are exothermic by -43.98 kcal/mol.
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| 关 键 词： | H2O GaN(0001)表面 DFT 吸附 化学反应 氮化镓 |
First-principles Calculations of H_2O Adsorption Reaction on the GaN(0001) Surface |
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| HU Chun-Li,CHEN Yong-LI,LI Jun-Qian.First-principles Calculations of H_2O Adsorption Reaction on the GaN(0001) Surface[J].Chinese Journal of Structural Chemistry,2009,28(2):240-244. |
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| Authors: | HU Chun-Li CHEN Yong-LI LI Jun-Qian |
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| Institution: | Department of Chemistry,Fuzhou University,Fuzhou,Fujian 350002,China |
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| Abstract: | The adsorption and decomposition of H2O on GaN(0001) surface have been explo-red employing density functional theory (DFT). Two distinct adsorption features of H2O on GaN(0001) corresponding to molecular adsorption and H-OH dissociative adsorption are revealed by our calculations. The activities of the surface reactions of H2O on GaN(0001) surface are investigated. For the stepwise processes of H2O decomposition into H2 in gas phase and adsorbed O atom (H2O(g) → H2O(chem)→ OH(chem) + H(chem)→ 2H(chem) + O(chem)→ H2(g) + O(chcm)), the first and second steps are facile and can even occur at room temperature; while the last two have high barriers and thus are difficult to proceed, especially the fourth step is endothermic. In short, H2O adsorption and decomposition into H2 in gas phase and adsorbed O atom on GaN(0001) surface arc exothcrmic by -43.98 kcal/mol. |
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| Keywords: | H2O GaN(0001) surface DFT adsorption reaction |
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