首页|掺杂石墨烯吸附特性的第一性原理研究

掺杂石墨烯吸附特性的第一性原理研究

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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.
First-principles study on the adsorption characteristics of doped graphene
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.

GrapheneFirst-principlesAdsorption characteristicsDopingCharge transfer

王金华、马婧、李泽朋

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天津职业技术师范大学 理学院,天津 300222

中国民航大学 理学院,天津 300300

石墨烯 第一性原理 吸附特性 掺杂 电荷转移

天津市教委科研计划重点项目天津职业技术师范大学科研项目

2019ZD1941401/XJKC031412

2024

原子与分子物理学报
四川大学,四川省物理学会,中国物理学会原子与分子物理专业委员会

原子与分子物理学报

北大核心
影响因子:0.296
ISSN:1000-0364
年,卷(期):2024.41(4)
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