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

Sensors

Yoshihiro Irokawa¹  Mamoru Usami² 

[1] 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; E-Mail:

关键词: hydrogen;    interfaces;    dielectric;   

DOI  :  10.3390/s150614757

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.