Density functional theory study on the hydrolysis process of COS and CS2 on a graphene surface
Density functional theory study on the hydrolysis process of COS and CS2 on a graphene surface
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石墨烯表面COS和CS2水解过程的密度泛函理论研究
DOI：
10.1007/s11164-018-3251-1
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发表时间：
2018-01
影响因子：
3.3
通讯作者：
Song Xin
中科院分区：
文献类型：
--
作者：
Han Shuang;Yang Hao;Ning Ping;Li Kai;Tang Li Hong;Wang Chi;Sun Xin;Song Xin
采用密度泛函理论研究了COS和CS2在石墨烯表面的吸附行为和水解机理。结果表明，COS在B位的最稳定吸附构型为直线构型，吸附能为-0.830 eV。然而，CS2最稳定的吸附结构（吸附能为-0.867 eV）是CS2中的三个原子与石墨烯表面的C原子相互作用。通过对比这两个值，可以很容易地得出当COS和CS2同时存在时，CS2首先吸附在石墨烯表面的结论。同时，对于H2O，最大吸附能为-0.244 eV，相应的构型为向下和向上的“V”形。因此COS和CS2在与H2O反应时首先吸附在石墨烯表面。然后，气态H2O和吸附性COS/CS2形成低能量系统。COS和CS2在石墨烯表面水解过程中的能垒值分别为122.648和314.108 kcal/mol。反应能分别为-6.335和167.561 kcal/mol。也就是说，当两种分子产生相同的最终产物时，COS更容易引发反应。
The adsorption behavior and hydrolysis mechanism of COS and CS2 on a graphene surface were studied by using density functional theory. It could be concluded that the most stable adsorption configuration for COS was in the form of straight line at the B site, and the adsorption energy was − 0.830 eV. However, the most stable adsorption structure for CS2 with an adsorption energy of − 0.867 eV was the three atoms in CS2 interacting with the C atoms on the graphene surface. By contrasting the two values, the conclusion that the CS2 would adsorb on the graphene surface firstly when the COS and CS2 exist simultaneously was easy to draw. Meanwhile, for the H2O, the maximal adsorption energy was − 0.244 eV and the corresponding configurations were in the form of a downward and upward “V”. So the COS and CS2 will adsorb on the graphene surface first when they react with H2O. Then, the gaseous H2O and adsorptive COS/CS2 create a low-energy system. The energy barrier values of COS and CS2 were 122.648 and 314.108 kcal/mol, respectively, during the hydrolysis process on the graphene surface. And the reaction energies were − 6.335 and 167.561 kcal/mol, respectively. Namely, when the two molecules resulted in the same final products, the COS initiated the reaction more easily.
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