Adsorption and reaction mechanisms of SO₂ on Rh(111) surface: A first-principle study

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• 作者：Dianling Fu ; Wenyue Guo ; ^{wyguo@upc.edu.cn" class="auth_mail} ; Ming Li ; Houyu Zhu ; Yunjie Liu
• 关键词：Adsorption ; Sulfur dioxide ; Rh(111) ; Density functional theory ; Density of state
• 刊名：Journal of Molecular Structure
• 出版年：24 March, 2014
• 年：2014
• 卷：1062
• 期：Complete
• 页码：68-76
• 全文大小：2567 K

文摘

The adsorption and decomposition reaction mechanisms of SO₂ on Rh(111) has been systematically studied using self-consistent periodic density functional theory (DFT). All possible adsorptions of reactants, intermediates, and products involved are investigated. Two stable adsorption configurations of SO₂ on Rh(111) were confirmed: chair mode (畏²(S)-畏¹(O)) and parallel mode ((畏¹(S)-畏¹(O)-畏¹(O)). The decomposition reaction of SO₂ takes place along SO₂ 鈫?#xA0;SO + O 鈫?#xA0;S + 2O, in which the second step is the rate-determining step. For the high energy barrier and low rate constant, the disproportionation reaction is not facile among all the possible reactions.