title: First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces.
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 × 10(15) 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.
authors.affiliation: National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan. IROKAWA.Yoshihiro@nims.go.jp.
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Irokawa
authors.affiliation: ASMS Co., Ltd., 1-10-7 Higashi-Gotanda, Shinagawa, Tokyo 141-0022, Japan. usami@asms.co.jp.
authors.forename: Mamoru
authors.initials: M
authors.lastname: Usami
keywords: dielectric; hydrogen; interfaces