On the Mechanisms of Hydrogen Spillover in MoO3

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• 作者：Liang Chen ; Alan C. Cooper ; Guido P. Pez ; Hansong Cheng
• 刊名：Journal of Physical Chemistry C
• 出版年：2008
• 出版时间：February 14, 2008
• 年：2008
• 卷：112
• 期：6
• 页码：1755 - 1758
• 全文大小：242K
• 年卷期：v.112,no.6(February 14, 2008)
• ISSN：1932-7455

文摘

Hydrogen spillover on the MoO₃ (010) surface in the presence of a platinum catalyst was modeled usingperiodic density functional theory (DFT). The migration of H from a saturated Pt₆ cluster to the MoO₃ (010)surface was found to undergo a transition from repulsive electrostatic to attractive proton-oxygen interactions.The hydrogen is able to move nearly freely on the surface and diffuse into the bulk lattice at ambienttemperatures, leading to the formation of hydrogen molybdenum bronze. We show that the high proton mobilityis largely attributed to the massive H-bonding network in the MoO₃ lattice.