掺杂石墨烯吸附特性的第一性原理研究
First-principles study on the adsorption characteristics of doped graphene
王金华 1马婧 1李泽朋2
作者信息
- 1. 天津职业技术师范大学 理学院,天津 300222
- 2. 中国民航大学 理学院,天津 300300
- 折叠
摘要
利用第一性原理方法研究了一氧化碳分子在本征和硼、氮、铝、磷掺杂的有限尺寸石墨烯上的吸附机理.结果表明,石墨烯作为一氧化碳传感器时的性能依赖于掺杂元素.本征、硼和氮掺杂石墨烯吸附一氧化碳时的吸附能较低,为物理吸附.铝、磷掺杂石墨烯的吸附能显著提高,比本征、硼和氮掺杂时高出约一个数量级,且铝和磷原子从石墨烯中突出,使其发生局部弯曲.铝掺杂石墨烯增强了石墨烯与一氧化碳分子之间的相互作用,可以提高石墨烯的气敏性和吸附能力,是一氧化碳传感器的最佳候选材料之一.
Abstract
The adsorption mechanism of CO on pristine graphene and B-,N-,Al-,P-doped finite size graphene sheets were investigated using first principle method.The results show that the sensing performance of graphene as a CO sensor strongly depends on the dopants.And the lower adsorption energies for CO molecule ad-sorption on the pristine,B-and N-doped graphene sheets indicate physisorption mechanism.The adsorption energies of the Al-and P-doped graphene were found to be significantly increased,about one order of magni-tude higher than those of pristine,B-and N-doped graphene,and Al and P atoms protrude out of the gra-phene sheet and make locally buckled.The Al-doped graphene enhances the interaction between graphene and CO molecule,improves the gas sensitivity speed and adsorption capacity of graphene and can be the optimal can-didate for CO sensing.
关键词
石墨烯/第一性原理/吸附特性/掺杂/电荷转移Key words
Graphene/First-principles/Adsorption characteristics/Doping/Charge transfer引用本文复制引用
基金项目
天津市教委科研计划重点项目(2019ZD19)
天津职业技术师范大学科研项目(41401/XJKC031412)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据