title: Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces.
abstract: MXenes are a recently discovered class of 2D materials with an excellent potential for energy storage applications. Because MXene surfaces are hydrophilic and attractive interaction forces between the layers are relatively weak, water molecules can spontaneously intercalate at ambient humidity and significantly influence the key properties of this 2D material. Using complementary X-ray and neutron scattering techniques, we demonstrate that intercalation with potassium cations significantly improves structural homogeneity and water stability in MXenes. In agreement with molecular dynamics simulations, intercalated potassium ions reduce the water self-diffusion coefficient by 2 orders of magnitude, suggesting greater stability of hydrated MXene against changing environmental conditions.
authors.affiliation: Chemical and Engineering Materials Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Naresh C
authors.initials: NC
authors.lastname: Osti
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Michael
authors.initials: M
authors.lastname: Naguib
authors.affiliation: Department of Engineering Science and Mechanics, Pennsylvania State University , University Park, Pennsylvania 16801, United States.
authors.forename: Alireza
authors.initials: A
authors.lastname: Ostadhossein
authors.affiliation: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Yu
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.|Computer Science and Mathematics Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Paul R C
authors.initials: PR
authors.lastname: Kent
authors.affiliation: Department of Materials Science and Engineering, Drexel University , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Boris
authors.initials: B
authors.lastname: Dyatkin
authors.affiliation: Chemical Science Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Gernot
authors.initials: G
authors.lastname: Rother
authors.affiliation: Biology and Soft Matter Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: William T
authors.initials: WT
authors.lastname: Heller
authors.affiliation: Department of Mechanical and Nuclear Engineering, Pennsylvania State University , University Park, Pennsylvania 16801, United States.
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.affiliation: Department of Materials Science and Engineering, Drexel University , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Yury
authors.initials: Y
authors.lastname: Gogotsi
authors.affiliation: Chemical and Engineering Materials Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Eugene
authors.initials: E
authors.lastname: Mamontov
keywords: MXenes; ReaxFF simulation; intercalation; quasi-elastic neutron scattering; water diffusion