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• W2332877981 endingPage "1844" @default.
• W2332877981 startingPage "1837" @default.
• W2332877981 abstract "This work examines CO2 adsorption over various N-substituted/grafted graphanes to identify the promotional effects of various N-functionalities have on the adsorption characteristics using DFT. CO2 adsorbs weakly on a graphane surface functionalized with a single, isolated substituted N- or grafted NH2-sites. The presence of coadsorbed H2O on the surface promotes CO2 adsorption on both N- and NH2-sites, with highly exothermic adsorption energies (∼−50 kJ mol–1). Directly grafted −NH2 or −OH functional groups on C atoms adjacent to C atoms which have a −NH2 group grafted suffer from geometrical restrictions preventing dual stabilization of formed carbamate upon adsorption of CO2. CO2 adsorption can be greatly enhanced with the presence of a −OH group or second −NH2 group in the proximity of a −NH2 site on graphane, and only if a n(−CH2−) (n ≥ 1) linker is introduced between the −NH2 or −OH and graphane surface (adsorption energies of −58.8 or −43.1 kJ mol–1 at n = 2). The adsorption mechanistics provided by DFT can be used to guide the atomic-level rational design of N-based graphane and carbon adsorbents for CO2 capture." @default.
• W2332877981 created "2016-06-24" @default.
• W2332877981 creator A5031735060 @default.
• W2332877981 creator A5059456667 @default.
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• W2332877981 date "2014-02-07" @default.
• W2332877981 modified "2023-09-27" @default.
• W2332877981 title "CO₂ Adsorption Thermodynamics over N-Substituted/Grafted Graphanes: A DFT Study" @default.
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• W2332877981 doi "https://doi.org/10.1021/la4048837" @default.
• W2332877981 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24475953" @default.
• W2332877981 hasPublicationYear "2014" @default.
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