Resolving the Structure of Ti3C2Tx MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function

HW Wang, M Naguib, K Page… - Chemistry of …, 2016 - ACS Publications
MXenes are a recently discovered family of two-dimensional (2D) early transition metal
carbides and carbonitrides, which have already shown many attractive properties and great …

Host–guest intercalation chemistry in MXenes and its implications for practical applications

H Chen, H Ma, C Li - ACS nano, 2021 - ACS Publications
The ever-increasing demand on developing layered materials for practical applications,
such as electrochemical energy storage, responsive materials, nanofluidics, and …

One-step direct synthesis of layered double hydroxide single-layer nanosheets

J Yu, BR Martin, A Clearfield, Z Luo, L Sun - Nanoscale, 2015 - pubs.rsc.org
Layered double hydroxide (LDH) single-layer nanosheets were traditionally prepared
through a multi-step exfoliation process which is very time-consuming and of low efficiency …

Interlayer coupling in two-dimensional titanium carbide MXenes

T Hu, M Hu, Z Li, H Zhang, C Zhang, J Wang… - Physical Chemistry …, 2016 - pubs.rsc.org
Success in the exfoliation of the stacked T-functionalized titanium carbide MXenes Tin+
1CnT2 (T= OH, O, and F) would potentially extend their application scope, which requires an …

Stability of phosphonic acid self-assembled monolayers on amorphous and single-crystalline aluminum oxide surfaces in aqueous solution

P Thissen, M Valtiner, G Grundmeier - Langmuir, 2010 - ACS Publications
The formation of octadecylphosphonic acid (ODPA) self-assembled monolayers (SAMs) and
their stability in water has been studied on four distinctly different aluminum oxide surfaces …

Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer

XL Hu, A Michaelides - Surface Science, 2008 - Elsevier
In order to understand the role played by kaolinite in heterogeneous ice nucleation, an
extensive density-functional theory study has been performed for water on its (001) basal …

Exfoliation energy of layered materials by DFT-D: Beware of dispersion!

M Cutini, L Maschio, P Ugliengo - Journal of Chemical Theory and …, 2020 - ACS Publications
In this work, we have computed the exfoliation energy (the energy required to separate a
single layer from the bulk structure), the interlayer distance, and the thermodynamic state …

Engineering a tubular mesoporous silica nanocontainer with well-preserved clay shell from natural halloysite

L Fu, H Yang, A Tang, Y Hu - Nano Research, 2017 - Springer
The in situ synthesis of mesoporous nanotubes from natural minerals remains a great
challenge. Herein, we report the successful synthesis of mesoporous silica nanotubes …

Infrared characterization of hydroxyl groups on MgO: A periodic and cluster density functional theory study

C Chizallet, G Costentin, M Che… - Journal of the …, 2007 - ACS Publications
The infrared OH stretching frequencies of the various types of hydroxyl groups on MgO
surfaces have been calculated by periodic (VASP) and cluster (Gaussian) DFT simulations …

Halloysite Clay Nanotubes for Catalytic Conversion of Biomass: Synergy between Computational Modeling and Experimental Studies

L Lisuzzo, L Guercio, G Cavallaro, D Duca… - ACS …, 2024 - ACS Publications
Halloysite clay nanotubes (HNTs) are emerging nanomaterials for numerous environmental
applications, including catalysis and biomass valorization. The efficacy of halloysite as a …