Journal
SURFACE SCIENCE
Volume 714, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.susc.2021.121919
Keywords
Organic molecules; London dispersion; Graphene-metal substrate; Adsorptionperformance
Categories
Funding
- National Natural Science Foundation of China [12075201]
- Science and Technology Planning Project of Jiangsu Province [BK20201428]
- Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund (the second phase)
Ask authors/readers for more resources
Our study shows that the adsorption energy of organic molecules on graphene increases systematically in the presence of underlying metal substrates, with dispersion-corrected functionals playing a fundamental role. Additionally, the adsorption energy increases linearly with the number of methyl groups on the benzene ring.
We perform a comparative theoretical study of benzene and its homologues (toluene, para-xylene, and mesitylene) adsorbed on Cu/Al/Pd(111)-supported graphene using density functional theory (DFT). The long-range attraction is handled by semiempirical dispersion correction method (PBE-D3) and ab initio van der Waals density functionals (vdW-DF2, optB86b-vdW, optB88-vdW, and SCAN-rVV10). Our results show a systematic increase in the adsorption energy of organic molecules on graphene in the presence of underlaying metal substrates. In the case of strong metal-graphene contact, such as Pd(111)-graphene, the adsorption energy of benzene even increases 0.44 eV, which presents suitable platform for filtering harmful molecules such as benzene. Besides, we find out that the dispersion-corrected functionals play a fundamental role in the structure and adsorption energy. Furthermore, the adsorption energy increases linearly with the number of methyl groups on the benzene ring.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available