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Sensors 2015, 15(6), 14757-14765;

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

National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan
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
Received: 13 May 2015 / Revised: 10 June 2015 / Accepted: 15 June 2015 / Published: 22 June 2015
(This article belongs to the Section Chemical Sensors)
Full-Text   |   PDF [882 KB, uploaded 22 June 2015]   |  


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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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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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