Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study
By O. Leenaerts, B. Partoens, François M. Peeters. 2007
1,443 citations recorded by the source corpus.
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of ${\mathrm{H}}_{2}\mathrm{O}$, $\mathrm{N}{\mathrm{H}}_{3}$, CO, $\mathrm{N}{\mathrm{O}}_{2}$, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/2428efb719889e88984028dc84de999bcdf6ac5c
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In Atomic and Molecular Physics, and Optics
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Citations in the corpus
- Two-Dimensional Materials for Sensing: Graphene and Beyond (2015, methodology): “Many experimental and theoretical reports on gas sensors made from graphene [43–57] and its”
- Glucose oxidase-graphene-chitosan modified electrode for direct electrochemistry and glucose sensing. (2009, background): “…increasing attention for optoelectronic devices (Wang et al., 2008), supercapacitors (Vivekchand et al., 2008), gas sensors (Ao et al., 2008; Leenaerts et al., 2008; Schedin et al., 2007), pH sensor (Ang et al., 2008), chemical sensor (Wang et al., 2009a,b), biosensor (Shan et al., 2009)…”