Adsorption of ionic liquids forming species on Ti3C2T MXenes surfaces by first-principle calculations

Ionic Liquid Vapors in Vacuum: Possibility to Derive Anodic Stabilities from DFT and UPS

(2021) Ivar Kuusik et al.   ACS Omega

Inkjet Printing Transparent and Conductive MXene (Ti3C2Tx) Films: A Strategy for Flexible Energy Storage Devices

(2021) Dong Wen et al.   ACS Applied Materials & Interfaces

MXenes: Two-Dimensional Building Blocks for Future Materials and Devices

(2021) Yury Gogotsi et al.   ACS Nano

Carbon Capture and Usage by MXenes

(2021) Raul Morales-Salvador et al.   ACS Catalysis

Flexible Nb 4 C 3 T x Film with Large Interlayer Spacing for High‐Performance Supercapacitors

(2020) Shuangshuang Zhao et al.   ADVANCED FUNCTIONAL MATERIALS

Positioning MXenes in the Photocatalysis Landscape: Competitiveness, Challenges, and Future Perspectives

(2020) Xiuqiang Xie et al.   ADVANCED FUNCTIONAL MATERIALS

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study

(2020) Abner Massari Sampaio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes

(2020) Vladislav Kamysbayev et al.   SCIENCE

Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations

(2020) Abner Massari Sampaio et al.   ELECTROCHIMICA ACTA

Effects of functional groups and anion size on the charging mechanisms in layered electrode materials

(2020) Kui Xu et al.   Energy Storage Materials

Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors

(2019) Abner Massari Sampaio et al.   JOURNAL OF MOLECULAR LIQUIDS

Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study

(2018) Kui Xu et al.   ChemSusChem

Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces

(2018) Rafael L. H. Freire et al.   Journal of Physical Chemistry C

Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti3C2T2 and V2CT2 MXenes multilayers

(2018) Nuala M. Caffrey   Nanoscale

CO2 abatement using two-dimensional MXene carbides

(2018) Ángel Morales-García et al.   Journal of Materials Chemistry A

Thermally Reduced Graphene/MXene Film for Enhanced Li‐ion Storage

(2018) Shuaikai Xu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Physical and Chemical Properties of Unsupported (MO2)n Clusters for M = Ti, Zr, or Ce and n = 1–15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm

(2018) Larissa Zibordi-Besse et al.   Journal of Physical Chemistry C

Understanding the Lithium Storage Mechanism of Ti3C2Tx MXene

(2018) Renfei Cheng et al.   Journal of Physical Chemistry C

Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2

(2018) Naidel A. M. S. Caturello et al.   Journal of Physical Chemistry C

Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage

(2018) Cheng Zhan et al.   Journal of Physical Chemistry C

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

Chemical Origin of Termination-Functionalized MXenes: Ti3C2T2 as a Case Study

(2017) Tao Hu et al.   Journal of Physical Chemistry C

MXene: an emerging two-dimensional material for future energy conversion and storage applications

(2017) Nitin K. Chaudhari et al.   Journal of Materials Chemistry A

Electronic properties and applications of MXenes: a theoretical review

(2017) Mohammad Khazaei et al.   Journal of Materials Chemistry C

Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters

(2017) Yan Xin et al.   MATERIALS & DESIGN

Ionic Liquids for Supercapacitor Applications

(2017) Mathieu Salanne   Topics in Current Chemistry

Ultra-high-rate pseudocapacitive energy storage in two-dimensional transition metal carbides

(2017) Maria R. Lukatskaya et al.   Nature Energy

Electrochemical in Situ Tracking of Volumetric Changes in Two-Dimensional Metal Carbides (MXenes) in Ionic Liquids

(2016) Nicolas Jäckel et al.   ACS Applied Materials & Interfaces

Electrochemical and in-situ X-ray diffraction studies of Ti 3 C 2 T x MXene in ionic liquid electrolyte

(2016) Zifeng Lin et al.   ELECTROCHEMISTRY COMMUNICATIONS

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

(2016) Larissa Zibordi-Besse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interaction of a Self-Assembled Ionic Liquid Layer with Graphite(0001): A Combined Experimental and Theoretical Study

(2016) Florian Buchner et al.   Journal of Physical Chemistry Letters

Capacitance of Ti 3 C 2 T x MXene in ionic liquid electrolyte

(2016) Zifeng Lin et al.   JOURNAL OF POWER SOURCES

Theoretical Studies on the Adsorption of 1-Butyl-3-methyl-imidazolium-hexafluorophosphate (BMI/PF $$_6$$ 6 ) on Au(100) Surfaces

(2016) Johannes Plöger et al.   TOPICS IN CATALYSIS

Spectroscopic evidence in the visible-ultraviolet energy range of surface functionalization sites in the multilayerTi3C2MXene

(2015) Damien Magne et al.   PHYSICAL REVIEW B

Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics

(2015) Fernanda Bettanin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

(2014) Iuliia V. Voroshylova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field

(2014) Anirban Mondal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance

(2014) Michael Ghidiu et al.   NATURE

Structure of NanocrystallineTi3C2MXene Using Atomic Pair Distribution Function

(2014) Chenyang Shi et al.   PHYSICAL REVIEW LETTERS

Toward the Microscopic Identification of Anions and Cations at the Ionic Liquid|Ag(111) Interface: A Combined Experimental and Theoretical Investigation

(2013) Florian Buchner et al.   ACS Nano

Ionic liquids in supercapacitors

(2013) A. Brandt et al.   MRS BULLETIN

Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn(X=C, N) monolayers

(2013) Yu Xie et al.   PHYSICAL REVIEW B

Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides

(2012) Mohammad Khazaei et al.   ADVANCED FUNCTIONAL MATERIALS

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and γ-Al2O3 (100) surface calculated by density functional theory

(2012) Mateus J. F. Martins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer

(2012) Qing Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CL&P: A generic and systematic force field for ionic liquids modeling

(2012) José N. Canongia Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

(2011) Michael Naguib et al.   ADVANCED MATERIALS

Assessing the efficiency of first-principles basin-hopping sampling

(2009) Ralf Gehrke et al.   PHYSICAL REVIEW B