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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Reaction mechanism of low-temperature catalysis by surface protonics in an electric field
1Waseda University, 3-4-1, Okubo, Shinjuku, Tokyo, Japan 1698555. ysekine@waseda.jp.
Abstract:
The process of combining heterogeneous catalysts and direct current (DC) electric fields can achieve high catalytic activities, even under mild conditions (<500 K) with relatively low electrical energy consumption. Hydrogen production by steam reforming of methane, aromatics and alcohol, dehydrogenation of methylcyclohexane, dry reforming of methane, and ammonia synthesis are known to proceed at low temperatures in an electric field. In situ/operando analyses are conducted using IR, Raman, X-ray absorption fine structure, electrochemical impedance spectroscopy, and isotopic kinetic analyses to elucidate the reaction mechanism for these reactions at low temperatures. The results show that surface proton hopping by a DC electric field, called surface protonics, is important for these reactions at low temperatures because of the higher surface adsorbate concentrations at lower temperatures.
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