Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface
Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface
复制标题
DOI：
10.1016/j.carbon.2006.06.014
复制
发表时间：
2006-12-01
期刊：
影响因子：
10.9
通讯作者：
Ferro, Y.
中科院分区：
文献类型：
--
作者：
Allouche, A.;Ferro, Y.
用密度泛函理论研究了大气中分子氢和原子氢在(0001)石墨表面空位上的吸附。原子氢的吸附能量从4.7 eV到2.3 eV。计算的振动光谱与高分辨电子能量损失谱吻合较好，验证了该模型的有效性。结果表明，在该模型体系中，分子氢的解离势垒为1.1 eV。水和氧气也分别与1.6和0.2 eV的势垒解离。二氧化碳和氮气与缺陷没有相互作用，而一氧化碳进入空位，激活能为1.5 eV。并与锯齿形和扶手型石墨烯的反应性进行了比较。(C)2006爱思唯尔有限公司。保留所有权利。
The adsorption of molecular and atomic hydrogen as well as other molecules in the atmosphere on vacancies in the (0001) graphite surface are investigated using density functional theory. Atomic hydrogen adsorbs with energies ranging from 4.7 to 2.3 eV. The validity of the model is confirmed by the good agreement between calculated vibrational spectra and those of high-resolution electron energy loss spectroscopy. It is shown that molecular hydrogen dissociates with a barrier of 1.1 eV on this model system. Water and oxygen also dissociate with respective barriers of 1.6 and 0.2 eV. Carbon dioxide and nitrogen have no interaction with the defect whereas carbon monoxide is incorporated into the vacancy with an activation energy of 1.5 eV. A comparison is made with the reactivity of graphene edges, both zigzag and armchair. (c) 2006 Elsevier Ltd. All rights reserved.