Density Functional Theory Study of O2 and NO Adsorption on Heteroatom-Doped Graphenes Including the van der Waals Interaction
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- 作者：Anup Pramanik ; Hong Seok Kang
- 刊名：Journal of Physical Chemistry C
- 出版年：2011
- 出版时间：June 9, 2011
- 年：2011
- 卷：115
- 期：22
- 页码：10971-10978
- 全文大小：954K
- 年卷期：v.115,no.22(June 9, 2011)
- ISSN：1932-7455
文摘
On the basis of the PBE-D2 calculation that empirically includes van der Waals interaction to the standard GGA approximation of Perdew, Berke, and Ernzerhof, we have investigated the adsorption of paramagnetic O2 and NO on pristine, N-doped, and P-doped graphene. We found that the van der Waals interaction makes an important contribution to the physisorption energy and to the adsorption geometry of these gases in pristine and N-doped graphene. A detailed band-structure calculation shows that the electrostatic interaction due to charge transfer is also important, causing their adsorption on 2N-doped graphene to be appreciably stronger than that on pristine graphene or 1N-doped graphene. In the case of the adsorption of two molecules on 2N-doped graphene, spins of two adsorbed molecules couple differently depending upon the kind of gas molecules. Meanwhile, chemisorption of two O2 atoms leaves the 2P-doped graphene a nonmagnetic semiconductor, while adsorption of two NO molecules turns the system into a magnetic semiconductor.