First-principles studies of hydrogen adsorption at Pd-SiO2 interfaces

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Abstract

The interaction of hydrogen with Pd-SiO2 interfaces has been investigated for the first time using first-principles calculations based on density functional theory. The hydrogen-induced polarization at the Pd-SiO2 interfaces was evaluated using Pd-SiO2 interface supercells. As a result, the potential change induced by interfacial hydrogen atoms was not observed even for hydrogen concentration of ~1.3 × 1015 cm−2 at the Pd-SiO2 interface. This result implies that hydrogen does not create an electric double layer at the Pd-SiO2 interface but change the property of the SiO2 region, resulting in the hydrogen sensitivity of the devices.

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Irokawa, Y., & Usami, M. (2015). First-principles studies of hydrogen adsorption at Pd-SiO2 interfaces. Sensors (Switzerland), 15(6), 14757–14765. https://doi.org/10.3390/s150614757

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