The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Adsorption and diffusion of water on graphene from first principles
Abstract
Water monomer adsorption on graphene is examined with state-of-the-art electronic structure approaches. The adsorption energy determinations on this system from quantum Monte Carlo and the random-phase approximation yield small values of 100 meV. These benchmarks provide a deeper understanding of the reactivity of graphene that may underpin the development of improved more approximate methods enabling the accurate treatment of more complex processes at wet-carbon interfaces. As an example, we show how dispersion-corrected density functional theory, which we show gives a satisfactory description of this adsorption system, predicts that water undergoes ultra-fast diffusion on graphene at low temperatures.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Heterostructures for Electrochemical Hydrogen Evolution Reaction: A Review
Zhao, G., Rui, K., Dou, S. X., & Sun, W. (2018) · Advanced Functional Materials · doi:10.1002/adfm.201803291 · Cited by 1,422
Random-phase approximation and its applications in computational chemistry and materials science
Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610
Lao, M., Li, P., Jiang, Y., Pan, H., Dou, S. X., & Sun, W. (2022) · Nano Energy · doi:10.1016/j.nanoen.2022.107231 · Cited by 290
Metadata
- Authors
- Ma, J., Michaelides, A., Alfè, D., Schimka, L., Kresse, G., & Wang, E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2011-07-01
- Volume
- 84
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1990891738
- Cited by
- 273
- References
- 1
- FWCI
- 9.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ma, J., Michaelides, A., Alfè, D., Schimka, L., Kresse, G., & Wang, E. (2011). Adsorption and diffusion of water on graphene from first principles. Physical Review B. https://doi.org/10.1103/physrevb.84.033402
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