A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111)

Yuan QH; Li JB; Fan XL; Lau WM; Liu ZF

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A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111)

机译：Al-13（-）+ O-2反应的障碍及其对O-2在Al（111）上化学吸附的影响

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The chemisorption of O-2 on Al(111), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al-13(-) as a cluster model for Al(111), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes.

机译：O-2在Al（111）上的化学吸附是一种表面氧化和催化的模型反应，由于实验中存在反应障碍，因此长期以来一直是一个难题，但理论上并未重现这一现象，这通常由非化学反应来解释。绝热效应。我们在这封信中证明，通过使用Al-13（-）作为Al（111）的聚类模型，常用交换相关函数中的自相互作用错误是由于高估了沿电子传递的电荷传递而造成的障碍。反应路径。在表面和团簇氧化过程的理论建模中，此类错误应成为重要考虑因素。

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来源
《Chemical Physics Letters》 |2010年第3期|共4页
作者
Yuan QH; Li JB; Fan XL; Lau WM; Liu ZF;
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正文语种 eng
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关键词
GENERALIZED GRADIENT APPROXIMATION; CHARGE-TRANSFER COMPLEXES; SELF-INTERACTION ERROR; DENSITY FUNCTIONALS; ALUMINUM CLUSTERS; AL(111); O-2; EXCHANGE; OXYGEN; DISSOCIATION;

机译：广义梯度逼近;电荷传递复合体;自相互作用误差;密度函数;铝团;AL（111）;O-2;交换;氧;离解;

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专利

1. A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111) [J] . Yuan QH, Li JB, Fan XL, Chemical Physics Letters . 2010,第1a3期

机译：Al-13（-）+ O-2反应的障碍及其对O-2在Al（111）上化学吸附的影响
2. Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O-2(a(1)Delta)+O-2(a(1)Delta)- O-2(b(1)Sigma)+O-2(X-3 Sigma) [J] . Zhang PY, Lu RF, Zhang AJ, The Journal of Chemical Physics . 2008,第9期

机译：能量池反应O-2（a（1）Delta）+ O-2（a（1）Delta）-> O-2（b（1）Sigma）+ O-2的完整六维非绝热量子动力学计算（X-3西格玛）
3. Dissociative Chemisorption of O-2 on AI(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface [J] . Yin Rongrong, Zhang Yaolong, Libisch Florian, Journal of physical chemistry letters . 2018,第12期

机译：O-2对AI（111）的解离化学溶解：基于相关波函数的电位表面的动力学
4. The effect of stress and kinetic reaction barriers on the reactive growth of nanometer-sized epitaxial NiSi_2 islands on Si(111) [C] . D.Hesse, P.Werner, R.Mattheis-I International conference on solid-state and integrated circuit technology . 1998

机译：应力和动力学反应势垒对Si（111）上纳米外延NiSi_2岛反应生长的影响
5. Abstractive chemisorption reaction dynamics of diatomic halogens on aluminum(111). [D] . Poon, Gary C. 2004

机译：铝上双原子卤素的抽象化学吸附反应动力学（111）。
6. In vitro and in vivo stimulation of rat neutrophils and alveolar macrophages by immune complexes. Production of O-2 and H2O2. [O] . P. A. Ward, R. E. Duque, M. C. Sulavik, 1983

机译：免疫复合物在体外和体内刺激大鼠中性粒细胞和肺泡巨噬细胞。生产O-2和H2O2。
7. Dissociative Chemisorption of O-2 Inducing Stress Corrosion Cracking in Silicon Crystals [O] . Gleizer, Anna, Peralta, Giovanni, Kermode, James R., 2014

机译：O-2的解离化学吸附导致硅晶体中的应力腐蚀开裂
8. Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection. [R] . Libisch, F., Huang, C., Liao, P., 2012

机译：O2在al（111）上化学反应的能量势垒的起源：电荷转移，非自旋选择的证据。

A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111)

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