Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study
Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study
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DOI：
10.1021/jp903606e
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发表时间：
2009-08
影响因子：
3.7
通讯作者：
Farouq Ahmed;Md. Khorshed Alam;A. Suzuki;M. Koyama;H. Tsuboi;N. Hatakeyama;A. Endou;H. Takaba;C. A. Carpio;M. Kubo;A. Miyamoto
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文献类型：
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作者：
Farouq Ahmed;Md. Khorshed Alam;A. Suzuki;M. Koyama;H. Tsuboi;N. Hatakeyama;A. Endou;H. Takaba;C. A. Carpio;M. Kubo;A. Miyamoto
在过去的几十年里，氢溢出机制引起了人们的广泛关注，因为它在减少汽车尾气中NOx的新兴技术中发挥着至关重要的作用。氢溢流发生在负载型金属催化剂上的氢催化反应中。在本研究中，我们首次应用量子化学分子动力学方法研究了铂/γ-Al_2O_3催化剂表面氢溢出过程的机理。对氢在铂/γ-Al_2O_3催化剂表面的解离吸附和扩散进行了直接观察。氢原子在气相中的扩散解释了在氢溢出机制中观察到的高反应性。
The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NOx in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.