原子与分子物理学报Issue(5)：865-869,5.DOI:103969/j.issn.1000-0364.2015.10.024
O2在Si掺杂石墨烯上吸附与活化
The adsorption and activation of the O2 on the Si-doped graphene
摘要
Abstract
Density functional theory including dispersion corrections ( DFT-D) is performed to study the mech-anism of O2 adsorption and activation on Si-doped graphene (Si-Gra). It is found that:1) compared with the pristine graphene, the Si doped graphene enhances the O2 adsorption. The most stable O2 adsorption is on the top of Si with the side-on configuration, resulting in the O-Si-O three member ring;the second most stable O2 adsorption is on the bridge site of Si and its neighbor C with the O-Si-C-O four member ring. The corre-sponding adsorption energies are -2. 40 and -1. 93 eV, respectively;2) two kinds of decomposition paths, the direct decomposition path and diffusion path with the energy barriers of 0. 53 eV and 0. 81 eV, respectively, are presented;3) the two atomic O (dissociated from O2 molecular) anchor on the top of Si and the bridge site of two C atoms, respectively;4) the activation of the O2 on the Si-Gra is from the big charge transfer between O2 and the Si-Gra support. Summarily, Si-Gra can probably serve as good and metal-free catalysts for oxygen reduction reaction.关键词
Si掺杂石墨烯/O2/DFT-DKey words
Si doped graphene/O2/DFT-D分类
数理科学引用本文复制引用
程莹洁,张喜林,薛鹏雁,徐国亮,路战胜,杨宗献..O2在Si掺杂石墨烯上吸附与活化[J].原子与分子物理学报,2015,(5):865-869,5.基金项目
河南师范大学“大学生创新创业训练计划”(国家级)(201310476060) （国家级）
国家自然科学基金(11174070,11147006) （11174070,11147006）
中国博士后科学基金和河南省博士后科学基金(2012M521399,2011038) （2012M521399,2011038）
河南师范大学校级青年骨干教师和博士启动基金 （）
