Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

Steven H. Overbury, Alexander I. Kolesnikov, Gilbert M. Brown, Zhiyong Zhang, Gokul S. Nair, Robert L. Sacci, Roghayyeh Lotfi, Adri C.T. Van Duin, Michael Naguib

Research output: Contribution to journalArticlepeer-review

92 Scopus citations


MXenes are a new class of two-dimensional materials with properties that make them important for applications that include batteries, capacitive energy storage, and electrocatalysis. These materials can be exfoliated and delaminated to create high surface areas with interlayers accessibility. Intercalation is known to be possible, and it is critical for many applications including electrochemical energy storage, water purification, and sensing. However, little is known about the nature of the intercalant and bonding interactions between the intercalant within the MXene. We have investigated urea interaction within a titanium carbide based MXene using inelastic neutron scattering (INS) to probe the state of intercalated species. By comparison with reference materials, we find that under intercalation conditions urea decomposes readily, leading to intercalation of ammonium cations observable by INS and evolving carbon dioxide detected by infrared spectroscopy. Reactive molecular dynamics calculations were conducted to provide atomistic insights about reaction pathways and their energetics. These results have implications for understanding intercalation in active layered materials.

Original languageEnglish (US)
Pages (from-to)10305-10314
Number of pages10
JournalJournal of the American Chemical Society
Issue number32
StatePublished - Aug 15 2018

All Science Journal Classification (ASJC) codes

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


Dive into the research topics of 'Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide'. Together they form a unique fingerprint.

Cite this