Acetone Adsorption on Pristine and Pt-doped Graphene: A First-Principles vdW-DF Study

作者：Ganji Masoud Darvish; Mazaheri Hoda; Khosravi Azadeh

来源：Communications in Theoretical Physics, 2015, 64(5): 576-582.

DOI：10.1088/0253-6102/64/5/576

• Pt-doped graphene
• acetone
• ab initio calculations
• sensor
• electrical properties

Using van der Waals corrected density functional theory (vdW-DF) method we have investigated the adsorption of acetone molecule on pristine and Pt-doped graphene. Several active sites for both the interacting systems have been considered in the adsorption process including full geometry optimization. We have analyzed the structural and electrical properties of energetically favorable configurations. The results show that adsorption of acetone molecule on the Pt-doped graphene is energetically preferable. The binding energy and bonding distance are determined to be -5.277 eV and 2.206 angstrom, respectively, accompanying with charge transfer of 1.11 e. Furthermore, the Pt-O bond is rather significantly elongated when acetone is adsorbed on Pt-doped graphene. Compared to pristine graphene, the Pt-doped graphene has stronger interaction with the acetone and may provide more sensitive signal for a single acetone molecule. Meanwhile, practically, the band gap of Pt-doped graphene would become reduced after acetone adsorption. Consequently, our first-principles study presents evidence for a coherent benchmark for the applicability of Pt-doped graphene for acetone adsorption and detection.

• 出版日期2015-11-1