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Adsorption ofH2O,NH3, CO,NO2, and NO on graphene: A first-principles study
Open accessAbstract
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.
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Cited by
The electronic properties of graphene
Castro Neto, A. H., Guinea, F., Peres, N. M. R., Novoselov, K. S., & Geim, A. K. (2009) · Reviews of Modern Physics · doi:10.1103/revmodphys.81.109 · Cited by 24,803
Graphene-based smart materials
Yu, X., Cheng, H., Zhang, M., Zhao, Y., Qu, L., & Shi, G. (2017) · Nature Reviews Materials · doi:10.1038/natrevmats.2017.46 · Cited by 796
Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
Yue, Q., Shao, Z., Chang, S., & Li, J. (2013) · Nanoscale Research Letters · doi:10.1186/1556-276x-8-425 · Cited by 734
Carbon dioxide gas sensor using a graphene sheet
Yoon, H. J., Jun, D. H., Yang, J. H., Zhou, Z., Yang, S. S., & Cheng, M. M.-C. (2011) · Sensors and Actuators B: Chemical · doi:10.1016/j.snb.2011.03.035 · Cited by 714
A practical carbon dioxide gas sensor using room-temperature hydrogen plasma reduced graphene oxide
Muhammad Hafiz, S., Ritikos, R., Whitcher, T. J., Md. Razib, N., Bien, D. C. S., Chanlek, N., Nakajima, H., Saisopa, T., Songsiriritthigul, P., Huang, N. M., et al. (2014) · Sensors and Actuators B: Chemical · doi:10.1016/j.snb.2013.12.017 · Cited by 332
Metadata
- Authors
- Leenaerts, O., Partoens, B., & Peeters, F. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-03-17
- Volume
- 77
- Issue
- 12
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2041858177
- Cited by
- 1,709
- References
- 5
- FWCI
- 30.82
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Leenaerts, O., Partoens, B., & Peeters, F. M. (2008). Adsorption ofH2O,NH3, CO,NO2, and NO on graphene: A first-principles study. Physical Review B. https://doi.org/10.1103/physrevb.77.125416
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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