Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
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B、N、Al、S 掺杂石墨烯的气体吸附：理论研究
DOI：
10.1063/1.3272008
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发表时间：
2009-12-07
影响因子：
4
通讯作者：
Giannozzi, Paolo
中科院分区：
文献类型：
--
作者：
Dai, Jiayu;Yuan, Jianmin;Giannozzi, Paolo
采用密度泛函理论研究了几种常见气体分子在硼、氮、铝和硫掺杂石墨烯上的吸附。掺杂B和N的石墨烯保持平面形式，而Al和S原子从石墨烯层突出。我们发现只有NO和NO2与B掺杂的石墨烯结合，而只有NO2与S掺杂的石墨烯结合。Al掺杂的石墨烯更具有反应性，并结合更多的气体，包括O2。我们认为，B-和S-掺杂的石墨烯可能是一个很好的传感器，污染气体，如NO和NO2。
The adsorption of several common gas molecules over boron-, nitrogen-, aluminum-, and sulfur-doped graphene was theoretically studied using density-functional theory. B- and N-doped graphene retain a planar form, while Al and S atoms protrude out of the graphene layer. We find that only NO and NO2 bind to B-doped graphene, while only NO2 binds to S-doped graphene. Al-doped graphene is much more reactive and binds many more gases, including O2. We suggest that B- and S-doped graphene could be a good sensor for polluting gases such as NO and NO2.