Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

Liu, Jian; Lai, Chia-Yun; Zhang, Yu-Yang; Chiesa, Matteo; Pantelides, Sokrates T.

doi:10.1039/C8RA03509A

Title: Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

Abstract

Wettability of graphene is characterized from first principles.

Authors:

^[1]; Lai, Chia-Yun ^[2]; Zhang, Yu-Yang ^[1]; Chiesa, Matteo ^[2]; Pantelides, Sokrates T. ^[3]

Department of Physics and Astronomy, Vanderbilt University, Tennessee 37235, USA
Laboratory for Energy and Nano-Sciences, Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates
Department of Physics and Astronomy, Vanderbilt University, Tennessee 37235, USA, Department of Electrical Engineering and Computer Science

Publication Date:: Tue May 08 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1436360

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: RSC Advances

Additional Journal Information:: Journal Name: RSC Advances Journal Volume: 8 Journal Issue: 30; Journal ID: ISSN 2046-2069

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Liu, Jian, Lai, Chia-Yun, Zhang, Yu-Yang, Chiesa, Matteo, and Pantelides, Sokrates T. Water wettability of graphene: interplay between the interfacial water structure and the electronic structure.  United Kingdom: N. p., 2018. 
Web.  doi:10.1039/C8RA03509A.

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                    Liu, Jian, Lai, Chia-Yun, Zhang, Yu-Yang, Chiesa, Matteo, & Pantelides, Sokrates T. Water wettability of graphene: interplay between the interfacial water structure and the electronic structure.  United Kingdom.  https://doi.org/10.1039/C8RA03509A

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                    Liu, Jian, Lai, Chia-Yun, Zhang, Yu-Yang, Chiesa, Matteo, and Pantelides, Sokrates T. Tue .  
"Water wettability of graphene: interplay between the interfacial water structure and the electronic structure".  United Kingdom.  https://doi.org/10.1039/C8RA03509A.

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@article{osti_1436360,

  title        = {Water wettability of graphene: interplay between the interfacial water structure and the electronic structure},

  author       = {Liu, Jian and Lai, Chia-Yun and Zhang, Yu-Yang and Chiesa, Matteo and Pantelides, Sokrates T.},

  abstractNote = {Wettability of graphene is characterized from first principles.},

  doi          = {10.1039/C8RA03509A},

  journal      = {RSC Advances},

  number       = 30,

  volume       = 8,

  place        = {United Kingdom},

  year         = {Tue May 08 00:00:00 EDT 2018},

  month        = {Tue May 08 00:00:00 EDT 2018}

}

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We report the temporal evolution of the wettability of highly ordered pyrolytic graphite (HOPG) exposed to environmental conditions. Macroscopic wettability is investigated by static and dynamic contact angles (SCA and DCA) obtaining values comparable to the ones presented in the literature. SCA increases from ∼68° to ∼90° during the first hour of exposure after cleaving, whereas DCA is characterized by longer-scale (24 h) time evolution. We interpret these results in light of Fourier transform infrared spectroscopy, which indicates that the evolution of the HOPG wettability is due to adsorption of molecules from the surrounding atmosphere. This hypothesis is further confirmedmore »« less
https://doi.org/10.1063/1.4893711
Wettability of graphene-laminated micropillar structures

Journal Article Bong, Jihye ; Seo, Keumyoung ; Ju, Sanghyun ; ... - Journal of Applied Physics

The wetting control of graphene is of great interest for electronic, mechanical, architectural, and bionic applications. In this study, the wettability of graphene-laminated micropillar structures was manipulated by changing the height of graphene-laminated structures and employing the trichlorosilane (HDF-S)-based self-assembly monolayer. Graphene-laminated micropillar structures with HDF-S exhibited higher hydrophobicity (contact angle of 129.5°) than pristine graphene thin film (78.8°), pristine graphene-laminated micropillar structures (97.5°), and HDF-S self-assembled graphene thin film (98.5°). Wetting states of the graphene-laminated micropillar structure with HDF-S was also examined by using a urea solution, which flowed across the surface without leaving any residues.
https://doi.org/10.1063/1.4904353
Isotope- and Thickness-Dependent Friction of Water Layers Intercalated Between Graphene and Mica

Journal Article Lee, Hyunsoo ; Ko, Jae-Hyeon ; Song, Hee Chan ; ... - Tribology Letters

The lubricating properties of water have been discussed extensively for millennia. Water films can exhibit wearless high friction in the form of cold ice, or act as lubricants in skating and skiing when a liquid. At the fundamental level, friction is the result of a balance between the rate of energy generation by phonon excitation during sliding and drainage of the energy from the interface by coupling with bulk atoms. Using atomic force microscopy, we found that when H₂O intercalates between graphene and mica, it increases the friction between the tip and the substrate, dependent on the thickness of the watermore »« less
Cited by 20
https://doi.org/10.1007/s11249-018-0984-3

Full Text Available
Electronic and structural properties at the interface between CuPc and graphene

Journal Article Tao, Yongsheng ; College of Modern Science and Technology, China Jiliang University, Hangzhou 310018 ; Mao, Hongying ; ... - Journal of Applied Physics

The electronic and structural properties at Copper phthalocyanine (CuPc)/graphene have been studied using ultraviolet photoemission spectroscopy and first-principles density function theory calculation. The five emission features α, β, γ, δ, and ε originating from the CuPc molecules locate at 1.48, 3.66, 4.98, 6.90, and 9.04 eV, respectively. These features shift in binding energy with the increasing CuPc coverage. The feature α is mostly deriving from Cu 3d orbital with some contributions from C 2p orbital. Further theoretical calculation indicates that the adsorption of CuPc on a top site is the most favorable configuration, and the separation between the adsorbate and graphenemore »« less
https://doi.org/10.1063/1.4904087

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Title: Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

Abstract

Citation Formats

Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction journal, February 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Study on the Surface Energy of Graphene by Contact Angle Measurements journal, July 2014

Understanding the intrinsic water wettability of graphite journal, August 2014

Time dependent wettability of graphite upon ambient exposure: The role of water adsorption journal, August 2014

Basic science of water: Challenges and current status towards a molecular picture journal, August 2015

Relationships between Water Wettability and Ice Adhesion journal, October 2010

Accurate formulas for interaction force and energy in frequency modulation force spectroscopy journal, March 2004

Water-COOH Composite Structure with Enhanced Hydrophobicity Formed by Water Molecules Embedded into Carboxyl-Terminated Self-Assembled Monolayers journal, October 2015

Wetting at the nanoscale: A molecular dynamics study journal, March 2017

Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements journal, October 2016

How Wetting and Adhesion Affect Thermal Conductance of a Range of Hydrophobic to Hydrophilic Aqueous Interfaces journal, April 2009

Mechanism of atomic force microscopy imaging of three-dimensional hydration structures at a solid-liquid interface journal, October 2015

Extreme tuning of wetting on 1D nanostructures: from a superhydrophilic to a perfect hydrophobic surface journal, January 2017

Quantitative force versus distance measurements in amplitude modulation AFM: a novel force inversion technique journal, April 2009

Interaction of the NH 2 Radical with the Surface of a Water Droplet journal, September 2015

Density, structure, and dynamics of water: The effect of van der Waals interactions journal, January 2011

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water? journal, February 2016

Bonding Mechanisms of Graphene on Metal Surfaces journal, March 2012

A method to provide rapid in situ determination of tip radius in dynamic atomic force microscopy journal, April 2012

Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study journal, October 2017

Molybdenum disulfide and water interaction parameters journal, September 2017

Unambiguous Interpretation of Atomically Resolved Force Microscopy Images of an Insulator journal, March 2001

The rigorous derivation of Young, Cassie–Baxter and Wenzel equations and the analysis of the contact angle hysteresis phenomenon journal, January 2008

Hexagonal boron nitride and water interaction parameters journal, April 2016

The Surface Tension of Solids journal, May 1950

Graphene: a new emerging lubricant journal, January 2014

First-Principles Molecular Dynamics Simulation of Atmospherically Relevant Anion Solvation in Supercooled Water Droplet journal, October 2013

International Tables of the Surface Tension of Water journal, July 1983

Water Desalination across Nanoporous Graphene journal, June 2012

Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study journal, January 2008

Doping-Induced Tunable Wettability and Adhesion of Graphene journal, June 2016

Surface energy and wettability of van der Waals structures journal, January 2016

Atomic-Scale Sliding Friction on Graphene in Water journal, March 2016

Interfacial Entropy of Water on Rigid Hydrophobic Surfaces journal, July 2013

Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces journal, December 2015

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal, October 1955

A nanoscopic approach to studying evolution in graphene wettability journal, December 2014

A modified Wenzel model for water wetting on van der Waals layered materials with topographic surfaces journal, January 2017

Dependence of the tip–surface interaction on the surface electronic structure journal, March 2003

Time Evolution of the Wettability of Supported Graphene under Ambient Air Exposure journal, January 2016

Effect of Temperature on Wettability of Oil/Brine/Rock Systems journal, April 2017

The power laws of nanoscale forces under ambient conditions journal, January 2015

First-principles studies of water adsorption on graphene: The role of the substrate journal, November 2008

Protecting copper from electrochemical degradation by graphene coating journal, September 2012

Consequences of Hydrocarbon Contamination for Wettability and Protein Adsorption on Graphite Surfaces journal, May 2015

Solid–Liquid Thermal Transport and Its Relationship with Wettability and the Interfacial Liquid Structure journal, August 2016

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory journal, February 2012

Elucidation of the wettability of graphene through a multi-length-scale investigation approach journal, January 2015

Minimal Invasiveness and Spectroscopy-Like Footprints for the Characterization of Heterogeneous Nanoscale Wetting in Ambient Conditions journal, September 2013

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS 2 ) journal, July 2015

Network equilibration and first-principles liquid water journal, January 2004

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis journal, July 2015

Scalable Graphene Coatings for Enhanced Condensation Heat Transfer journal, April 2015

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals journal, January 2011

Wetting behavior of water on silicon carbide polar surfaces journal, January 2016

Local thermodynamic derivation of Young's equation journal, April 2004

Estimation of the surface free energy of polymers journal, August 1969

Dominance of Dispersion Interactions and Entropy over Electrostatics in Determining the Wettability and Friction of Two-Dimensional MoS 2 Surfaces journal, September 2016

Water desalination using nanoporous single-layer graphene journal, March 2015

Water-Based Enhanced Oil Recovery (EOR) by “Smart Water”: Optimal Ionic Composition for EOR in Carbonates journal, November 2011

Graphitic Carbon–Water Nonbonded Interaction Parameters journal, July 2013

Wetting Behavior of Water near Nonpolar Surfaces journal, October 2013

Wettability of Supported Monolayer Hexagonal Boron Nitride in Air journal, September 2016

Wetting translucency of graphene journal, September 2013

Chemical identification of individual surface atoms by atomic force microscopy journal, March 2007

Wettability and friction of water on a MoS 2 nanosheet journal, March 2016

Laboratory Investigation of the Impact of Injection-Water Salinity and Ionic Content on Oil Recovery From Carbonate Reservoirs journal, October 2011

What Is the Contact Angle of Water on Graphene? journal, January 2013

Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces journal, October 2012

Wettability of Graphene journal, March 2013

Wetting transparency of graphene journal, January 2012

Thin liquid films in improved oil recovery from low-salinity brine journal, April 2015

Microscopic Insight into Surface Wetting: Relations between Interfacial Water Structure and the Underlying Lattice Constant journal, March 2013

Are Graphitic Surfaces Hydrophobic? journal, November 2016

Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study journal, March 2008

Wettability of partially suspended graphene journal, April 2016

Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction
journal, February 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Study on the Surface Energy of Graphene by Contact Angle Measurements
journal, July 2014

Understanding the intrinsic water wettability of graphite
journal, August 2014

Time dependent wettability of graphite upon ambient exposure: The role of water adsorption
journal, August 2014

Basic science of water: Challenges and current status towards a molecular picture
journal, August 2015

Relationships between Water Wettability and Ice Adhesion
journal, October 2010

Accurate formulas for interaction force and energy in frequency modulation force spectroscopy
journal, March 2004

Water-COOH Composite Structure with Enhanced Hydrophobicity Formed by Water Molecules Embedded into Carboxyl-Terminated Self-Assembled Monolayers
journal, October 2015

Wetting at the nanoscale: A molecular dynamics study
journal, March 2017

Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements
journal, October 2016

How Wetting and Adhesion Affect Thermal Conductance of a Range of Hydrophobic to Hydrophilic Aqueous Interfaces
journal, April 2009

Mechanism of atomic force microscopy imaging of three-dimensional hydration structures at a solid-liquid interface
journal, October 2015

Extreme tuning of wetting on 1D nanostructures: from a superhydrophilic to a perfect hydrophobic surface
journal, January 2017

Quantitative force versus distance measurements in amplitude modulation AFM: a novel force inversion technique
journal, April 2009

Interaction of the NH ₂ Radical with the Surface of a Water Droplet
journal, September 2015

Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?
journal, February 2016

Bonding Mechanisms of Graphene on Metal Surfaces
journal, March 2012

A method to provide rapid in situ determination of tip radius in dynamic atomic force microscopy
journal, April 2012

Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study
journal, October 2017

Molybdenum disulfide and water interaction parameters
journal, September 2017

Unambiguous Interpretation of Atomically Resolved Force Microscopy Images of an Insulator
journal, March 2001

The rigorous derivation of Young, Cassie–Baxter and Wenzel equations and the analysis of the contact angle hysteresis phenomenon
journal, January 2008

Hexagonal boron nitride and water interaction parameters
journal, April 2016

The Surface Tension of Solids
journal, May 1950

Graphene: a new emerging lubricant
journal, January 2014

First-Principles Molecular Dynamics Simulation of Atmospherically Relevant Anion Solvation in Supercooled Water Droplet
journal, October 2013

International Tables of the Surface Tension of Water
journal, July 1983

Water Desalination across Nanoporous Graphene
journal, June 2012

Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study
journal, January 2008

Doping-Induced Tunable Wettability and Adhesion of Graphene
journal, June 2016

Surface energy and wettability of van der Waals structures
journal, January 2016

Atomic-Scale Sliding Friction on Graphene in Water
journal, March 2016

Interfacial Entropy of Water on Rigid Hydrophobic Surfaces
journal, July 2013

Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces
journal, December 2015

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

A nanoscopic approach to studying evolution in graphene wettability
journal, December 2014

A modified Wenzel model for water wetting on van der Waals layered materials with topographic surfaces
journal, January 2017

Dependence of the tip–surface interaction on the surface electronic structure
journal, March 2003

Time Evolution of the Wettability of Supported Graphene under Ambient Air Exposure
journal, January 2016

Effect of Temperature on Wettability of Oil/Brine/Rock Systems
journal, April 2017

The power laws of nanoscale forces under ambient conditions
journal, January 2015

First-principles studies of water adsorption on graphene: The role of the substrate
journal, November 2008

Protecting copper from electrochemical degradation by graphene coating
journal, September 2012

Consequences of Hydrocarbon Contamination for Wettability and Protein Adsorption on Graphite Surfaces
journal, May 2015

Solid–Liquid Thermal Transport and Its Relationship with Wettability and the Interfacial Liquid Structure
journal, August 2016

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
journal, February 2012

Elucidation of the wettability of graphene through a multi-length-scale investigation approach
journal, January 2015

Minimal Invasiveness and Spectroscopy-Like Footprints for the Characterization of Heterogeneous Nanoscale Wetting in Ambient Conditions
journal, September 2013

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS ₂ )
journal, July 2015

Network equilibration and first-principles liquid water
journal, January 2004

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis
journal, July 2015

Scalable Graphene Coatings for Enhanced Condensation Heat Transfer
journal, April 2015

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
journal, January 2011

Wetting behavior of water on silicon carbide polar surfaces
journal, January 2016

Local thermodynamic derivation of Young's equation
journal, April 2004

Estimation of the surface free energy of polymers
journal, August 1969

Dominance of Dispersion Interactions and Entropy over Electrostatics in Determining the Wettability and Friction of Two-Dimensional MoS ₂ Surfaces
journal, September 2016

Water desalination using nanoporous single-layer graphene
journal, March 2015

Water-Based Enhanced Oil Recovery (EOR) by “Smart Water”: Optimal Ionic Composition for EOR in Carbonates
journal, November 2011

Graphitic Carbon–Water Nonbonded Interaction Parameters
journal, July 2013

Wetting Behavior of Water near Nonpolar Surfaces
journal, October 2013

Wettability of Supported Monolayer Hexagonal Boron Nitride in Air
journal, September 2016

Wetting translucency of graphene
journal, September 2013

Chemical identification of individual surface atoms by atomic force microscopy
journal, March 2007

Wettability and friction of water on a MoS ₂ nanosheet
journal, March 2016

Laboratory Investigation of the Impact of Injection-Water Salinity and Ionic Content on Oil Recovery From Carbonate Reservoirs
journal, October 2011

What Is the Contact Angle of Water on Graphene?
journal, January 2013

Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces
journal, October 2012

Wettability of Graphene
journal, March 2013

Wetting transparency of graphene
journal, January 2012

Thin liquid films in improved oil recovery from low-salinity brine
journal, April 2015

Microscopic Insight into Surface Wetting: Relations between Interfacial Water Structure and the Underlying Lattice Constant
journal, March 2013

Are Graphitic Surfaces Hydrophobic?
journal, November 2016

Adsorption of $H_{2} O$ , $N H_{3}$ , CO, $N O_{2}$ , and NO on graphene: A first-principles study
journal, March 2008

Wettability of partially suspended graphene
journal, April 2016

Towards chemical identification in atomic-resolution noncontact AFM imaging with silicon tips
journal, November 2003

Detection of individual gas molecules adsorbed on graphene
journal, July 2007

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006