CO2 adsorption thermodynamics over N-substituted/grafted graphanes: A DFT study

Jing Xiao, Siddarth Sitamraju, Michael J. Janik

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


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. CO 2 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.

Original languageEnglish (US)
Pages (from-to)1837-1844
Number of pages8
Issue number7
StatePublished - Feb 25 2014

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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