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

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

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 potentia...

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Main Authors: Yoshihiro Irokawa, Mamoru Usami
Format: Article
Language:English
Published: MDPI AG 2015-06-01
Series:Sensors
Subjects:
hydrogen
interfaces
dielectric
Online Access:http://www.mdpi.com/1424-8220/15/6/14757
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spelling doaj-c90180f5b0834e90b77bf67785a88b382020-11-24T22:16:08ZengMDPI AGSensors1424-82202015-06-01156147571476510.3390/s150614757s150614757First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 InterfacesYoshihiro Irokawa0Mamoru Usami1National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, JapanASMS Co., Ltd., 1-10-7 Higashi-Gotanda, Shinagawa, Tokyo 141-0022, JapanThe 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.http://www.mdpi.com/1424-8220/15/6/14757hydrogeninterfacesdielectric
collection DOAJ
language English
format Article
sources DOAJ
author Yoshihiro Irokawa
Mamoru Usami
spellingShingle Yoshihiro Irokawa
Mamoru Usami
First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
Sensors
hydrogen
interfaces
dielectric
author_facet Yoshihiro Irokawa
Mamoru Usami
author_sort Yoshihiro Irokawa
title First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
title_short First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
title_full First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
title_fullStr First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
title_full_unstemmed First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces
title_sort first-principles studies of hydrogen adsorption at pd-sio2 interfaces
publisher MDPI AG
series Sensors
issn 1424-8220
publishDate 2015-06-01
description 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.
topic hydrogen
interfaces
dielectric
url http://www.mdpi.com/1424-8220/15/6/14757
work_keys_str_mv AT yoshihiroirokawa firstprinciplesstudiesofhydrogenadsorptionatpdsio2interfaces
AT mamoruusami firstprinciplesstudiesofhydrogenadsorptionatpdsio2interfaces
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