Dissociative adsorption of hydrogen on the ZrB2(0001) surface

被引：9

作者：

Walkosz, Weronika ^{[1
]}

Manandhar, Kedar ^{[2
]}

Trenary, Michael ^{[2
]}

Otani, Shigeki ^{[3
]}

Zapol, Peter ^{[1
]}

机构：

[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[2] Univ Illinois, Dept Chem, Chicago, IL 60607 USA

[3] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan

来源：

SURFACE SCIENCE | 2012年 / 606卷 / 23-24期

基金：

美国国家科学基金会;

关键词：

Density functional calculations; Reflection absorption infrared spectroscopy; Zirconium diboride; SINGLE-CRYSTALS; ZRB2; SUBSTRATE; GAN;

D O I：

10.1016/j.susc.2012.07.019

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have studied the dissociation of H-2 On the ZrB2(0001) surface using density functional theory and reflection absorption infrared spectroscopy (RAIRS). Our results show that H-2 readily dissociates on the Zr-terminated (0001) surface up to a H coverage of 1/2 ML Furthermore, we show that H is very mobile on the surface and that it desorbs between 545 and 625 K. The calculated vibrational frequencies for the adsorbed H are in excellent agreement with our RAIRS measurements and with previously reported high resolution electron energy loss spectra. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：1808 / 1814

页数：7

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