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Open AccessArticle

First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces

1
National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan
2
ASMS Co., Ltd., 1-10-7 Higashi-Gotanda, Shinagawa, Tokyo 141-0022, Japan
*
Author to whom correspondence should be addressed.
Academic Editor: W. Rudolf Seitz
Sensors 2015, 15(6), 14757-14765; https://doi.org/10.3390/s150614757
Received: 13 May 2015 / Revised: 10 June 2015 / Accepted: 15 June 2015 / Published: 22 June 2015
(This article belongs to the Section Chemical Sensors)
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. View Full-Text
Keywords: hydrogen; interfaces; dielectric hydrogen; interfaces; dielectric
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Irokawa, Y.; Usami, M. First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces. Sensors 2015, 15, 14757-14765.

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