Detection of 1, 1 dimethylhydrazine by graphene oxide first principles study
Detection of 1, 1 dimethylhydrazine by graphene oxide first principles study
复制标题
氧化石墨烯检测1, 1二甲基肼的第一原理研究
DOI：
10.1007/s00894-021-04873-3
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发表时间：
2021
影响因子：
2.2
通讯作者：
贾瑛
中科院分区：
文献类型：
--
作者：
汪浩洋;贾瑛
The surface of graphene oxide (GO) with different oxidation levels is widely used in gas sensing applications. 1,1-Dimethylhydrazine (unsymmetrical dimethylhydrazine, UDMH) as a highly toxic and volatile pollution gas has long been investigated and discussed. The research reported here examined the stable structure of GO surface by first principles calculation. Furthermore, the adsorption mechanism of UDMH on the stable GO surface was explored and the optimal adsorption distance and upper limit of adsorption quantity were determined with their adsorption energy calculated. The results reveal that the hydroxyl group on GO did a great service to the UDMH adsorption and the UDMH tends to approach GO from the direction of -NH2, with distance being 2.9 Å.
