Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations]

Kakekhani, Arvin; Roling, Luke T.; Kulkarni, Ambarish; Latimer, Allegra A.; Abroshan, Hadi; Schumann, Julia; AlJama, Hassan; Siahrostami, Samira; Ismail-Beigi, Sohrab; Abild-Pedersen, Frank; Norskov, Jens K.

doi:10.1021/acs.inorgchem.8b00902

Title: Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations]

Abstract

Here, we investigate the (surface) bonding of a class of industrially and biologically important molecules in which the chemically active orbital is a 2p electron lone pair located on an N or O atom bound via single bonds to H or alkyl groups. This class includes water, ammonia, alcohols, ethers, and amines. Using extensive density functional theory (DFT) calculations, we discover scaling relations (correlations) among molecular binding energies of different members of this class: the bonding energetics of a single member can be used as a descriptor for other members. We investigate the bonding mechanism for a representative (H₂O) and find the most important physical surface properties that dictate the strength and nature of the bonding through a combination of covalent and noncovalent electrostatic effects. We describe the importance of surface intrinsic electrostatic, geometric, and mechanical properties in determining the extent of the lone-pair–surface interactions. We study systems including ionic materials in which the surface positive and negative centers create strong local surface electric fields, which polarize the dangling lone pair and lead to a strong “electrostatically driven bond”. We emphasize the importance of noncovalent electrostatic effects and discuss why a fully covalent picture, common in the current first-principles literaturemore »« less

Authors:

^[1];

^[1]; Kulkarni, Ambarish ^[1];

^[1];

^[1]; AlJama, Hassan ^[1];

^[1];

^[2];

^[3]; Norskov, Jens K. ^[3]

Stanford Univ., Stanford, CA (United States)
Yale Univ., New Haven, CT (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Publication Date:: Mon Jun 04 00:00:00 EDT 2018

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1459598

Grant/Contract Number:: DMR-1119826

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 57; Journal Issue: 12; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Kakekhani, Arvin, Roling, Luke T., Kulkarni, Ambarish, Latimer, Allegra A., Abroshan, Hadi, Schumann, Julia, AlJama, Hassan, Siahrostami, Samira, Ismail-Beigi, Sohrab, Abild-Pedersen, Frank, and Norskov, Jens K. Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations].  United States: N. p., 2018. 
Web.  doi:10.1021/acs.inorgchem.8b00902.

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                    Kakekhani, Arvin, Roling, Luke T., Kulkarni, Ambarish, Latimer, Allegra A., Abroshan, Hadi, Schumann, Julia, AlJama, Hassan, Siahrostami, Samira, Ismail-Beigi, Sohrab, Abild-Pedersen, Frank, & Norskov, Jens K. Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations].  United States.  https://doi.org/10.1021/acs.inorgchem.8b00902

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                    Kakekhani, Arvin, Roling, Luke T., Kulkarni, Ambarish, Latimer, Allegra A., Abroshan, Hadi, Schumann, Julia, AlJama, Hassan, Siahrostami, Samira, Ismail-Beigi, Sohrab, Abild-Pedersen, Frank, and Norskov, Jens K. Mon .  
"Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations]".  United States.  https://doi.org/10.1021/acs.inorgchem.8b00902.  https://www.osti.gov/servlets/purl/1459598.

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@article{osti_1459598,

  title        = {Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations]},

  author       = {Kakekhani, Arvin and Roling, Luke T. and Kulkarni, Ambarish and Latimer, Allegra A. and Abroshan, Hadi and Schumann, Julia and AlJama, Hassan and Siahrostami, Samira and Ismail-Beigi, Sohrab and Abild-Pedersen, Frank and Norskov, Jens K.},

  abstractNote = {Here, we investigate the (surface) bonding of a class of industrially and biologically important molecules in which the chemically active orbital is a 2p electron lone pair located on an N or O atom bound via single bonds to H or alkyl groups. This class includes water, ammonia, alcohols, ethers, and amines. Using extensive density functional theory (DFT) calculations, we discover scaling relations (correlations) among molecular binding energies of different members of this class: the bonding energetics of a single member can be used as a descriptor for other members. We investigate the bonding mechanism for a representative (H2O) and find the most important physical surface properties that dictate the strength and nature of the bonding through a combination of covalent and noncovalent electrostatic effects. We describe the importance of surface intrinsic electrostatic, geometric, and mechanical properties in determining the extent of the lone-pair–surface interactions. We study systems including ionic materials in which the surface positive and negative centers create strong local surface electric fields, which polarize the dangling lone pair and lead to a strong “electrostatically driven bond”. We emphasize the importance of noncovalent electrostatic effects and discuss why a fully covalent picture, common in the current first-principles literature on surface bonding of these molecules, is not adequate to correctly describe the bonding mechanism and energy trends. By pointing out a completely different mechanism (charge transfer) as the major factor for binding N- and O-containing unsaturated (radical) adsorbates, we explain why their binding energies can be tuned independently from those of the aforementioned species, having potential implications in scaling-driven catalyst discovery.},

  doi          = {10.1021/acs.inorgchem.8b00902},

  journal      = {Inorganic Chemistry},

  number       = 12,

  volume       = 57,

  place        = {United States},

  year         = {Mon Jun 04 00:00:00 EDT 2018},

  month        = {Mon Jun 04 00:00:00 EDT 2018}

}

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Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis
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Mechanism of Amido-Thiourea Catalyzed Enantioselective Imine Hydrocyanation: Transition State Stabilization via Multiple Non-Covalent Interactions
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Freitas, Rafael R. Q.; Rivelino, Roberto; de Brito Mota, Fernando
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Calzolari, Arrigo; Catellani, Alessandra
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Gohda, Yoshihiro; Schnur, Sebastian; Groß, Axel
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Ferroelectric oxide surface chemistry: water splitting via pyroelectricity
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Kakekhani, Arvin; Ismail-Beigi, Sohrab
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DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)
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Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
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Kebede, Getachew G.; Spångberg, Daniel; Mitev, Pavlin D.
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The role of van der Waals forces in water adsorption on metals
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Carrasco, Javier; Klimeš, Jiří; Michaelides, Angelos
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Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
text, January 2014

Bedolla, Pedro O.; Feldbauer, Gregor; Wolloch, Michael
arXiv
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Perspective: How good is DFT for water?
text, January 2016

Gillan, M. J.; Alfè, D.; Michaelides, A.
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Works referencing / citing this record:

Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates
journal, November 2018

Choksi, Tej; Majumdar, Paulami; Greeley, Jeffrey P.
Angewandte Chemie, Vol. 130, Issue 47
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Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates
journal, October 2018

Choksi, Tej; Majumdar, Paulami; Greeley, Jeffrey P.
Angewandte Chemie International Edition, Vol. 57, Issue 47
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Interpreting Tafel behavior of consecutive electrochemical reactions through combined thermodynamic and steady state microkinetic approaches
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Mefford, J. Tyler; Zhao, Zhenghang; Bajdich, Michal
Energy & Environmental Science, Vol. 13, Issue 2
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Tailoring the luminescence of atomic clusters via ligand exchange reaction mediated post synthetic modification
journal, January 2020

Basu, Srestha; Gayen, Chirantan; Dolai, Santanu
Physical Chemistry Chemical Physics, Vol. 22, Issue 7
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Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support
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G. Verga, L.; Russell, A. E.; Skylaris, C. -K.
Physical Chemistry Chemical Physics, Vol. 20, Issue 40
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Water in hybrid perovskites: Bulk MAPbI ₃ degradation via super-hydrous state
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Kakekhani, Arvin; Katti, Radhika N.; Rappe, Andrew M.
APL Materials, Vol. 7, Issue 4
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A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth
text, January 2020

Löfgren, Joakim; Rahm, J. Magnus; Brorsson, Joakim
arXiv
DOI: 10.48550/arxiv.2006.07068

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Title: Nature of Lone-Pair–Surface Bonds and Their Scaling Relations [On the Nature of Lone Pair-Surface Bonds and Their Scaling Relations]

Abstract

Citation Formats

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal, July 2007

New design paradigm for heterogeneous catalysts journal, April 2015

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design journal, June 2016

Understanding Polyol Decomposition on Bimetallic Pt–Mo Catalysts—A DFT Study of Glycerol journal, July 2015

Computational screening for high-activity MoS 2 monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal journal, January 2017

To address surface reaction network complexity using scaling relations machine learning and DFT calculations journal, March 2017

Understanding trends in C–H bond activation in heterogeneous catalysis journal, October 2016

Mechanistic insights into heterogeneous methane activation journal, January 2017

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions journal, October 2017

Biological Water or Rather Water in Biology? journal, June 2015

A proactive role of water molecules in acceptor recognition by protein O-fucosyltransferase 2 journal, February 2016

Techno-economic analysis of ammonia production via integrated biomass gasification journal, October 2014

Catalysis Chemistry of Dimethyl Ether Synthesis journal, August 2014

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Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections journal, June 2016

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections journal, January 2016

Ethanol Activation on Closed-Packed Surfaces journal, December 2014

Mechanistic Insight into the Facet-Dependent Adsorption of Methanol on a Pt 3 Ni Nanocatalyst journal, August 2015

Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO 2 Reduction journal, August 2016

Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces journal, January 2012

A DFT study of ethanol adsorption and decomposition on α-Al2O3(0001) surface journal, February 2016

Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface journal, August 2013

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces journal, July 2014

A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab journal, June 2010

Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Brønsted Acid Sites to Support the Ammonia IRMS–TPD Experiment journal, April 2009

Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study journal, December 2010

Ammonia adsorption on iron phthalocyanine on Au(111): Influence on adsorbate–substrate coupling and molecular spin journal, March 2011

Adsorption and dissociation of ammonia on clean and metal-covered TiO2 rutile (110) surfaces: A comparative DFT study journal, August 2011

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS) journal, May 2016

Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces journal, September 2012

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4 journal, April 2011

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes journal, April 2014

Methanol–Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling journal, November 2014

Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides? journal, January 2015

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides journal, December 2014

Corrosion control of copper in nitric acid solutions using some amino acids – A combined experimental and theoretical study journal, October 2010

Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water journal, March 2015

Dissociative Adsorption and Aggregation of Water on the Fe(100) Surface: A DFT Study journal, September 2012

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion journal, October 2013

Structure and Bonding of Water on Pt(111) journal, December 2002

A molecular perspective of water at metal interfaces journal, July 2012

Growth of intact water ice on Ru ( 0001 ) between 140 and 160 K : Experiment and density-functional theory calculations journal, March 2006

Theoretical insights into the structure and reactivity of the aqueous/metal interface journal, February 2005

Water adsorption on metal surfaces: A general picture from density functional theory studies journal, May 2004

Density functional slab model studies of water adsorption on flat and stepped Cu surfaces journal, February 2007

Adsorption and dissociation of H2O on Au(111) surface: A DFT study journal, September 2013

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements journal, December 2012

Structure of water adsorbed on the open Cu(110) surface: H-up, H-down, or both? journal, October 2006

Water adsorption on ZnO(101̄0): from single molecules to partially dissociated monolayers journal, January 2006

Supramolecular frameworks assembled via intermolecular lone pair-aromatic interaction between carbonyl and pyridyl groups journal, January 2008

Revealing non-covalent interactions in solids: NCI plots revisited journal, January 2012

Lone pair–π interactions: a new supramolecular bond? journal, January 2008

Anion–arene and lone pair–arene interactions are directional journal, January 2012

Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis journal, January 2011

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2 journal, January 2008

Mechanism of Amido-Thiourea Catalyzed Enantioselective Imine Hydrocyanation: Transition State Stabilization via Multiple Non-Covalent Interactions journal, September 2009

Fold globally, bond locally journal, August 2010

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy journal, January 2014

Molecular electrostatics for probing lone pair–π interactions journal, January 2013

A methodological analysis for the assessment of non-covalent π interactions journal, May 2011

Exploiting non-covalent π interactions for catalyst design journal, March 2017

On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations journal, March 2009

Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis journal, May 2017

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Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium journal, March 2014

How Does Water Wet a Surface? journal, September 2015

Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis journal, July 2015

Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study journal, December 2015

Correlation of nanoscale behaviour of forces and macroscale surface wettability journal, January 2016

Controlling Flow Behavior of Water in Microfluidics with a Chemically Patterned Anisotropic Wetting Surface journal, March 2015

Structural motifs of water on metal oxide surfaces journal, January 2017

First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces journal, October 2014

Water Film Adsorbed on the α-Al 2 O 3 (0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations journal, January 2016

Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters journal, August 2016

Thin Water Films at Multifaceted Hematite Particle Surfaces journal, November 2015

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
journal, July 2007

New design paradigm for heterogeneous catalysts
journal, April 2015

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
journal, June 2016

Understanding Polyol Decomposition on Bimetallic Pt–Mo Catalysts—A DFT Study of Glycerol
journal, July 2015

Computational screening for high-activity MoS ₂ monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal
journal, January 2017

To address surface reaction network complexity using scaling relations machine learning and DFT calculations
journal, March 2017

Understanding trends in C–H bond activation in heterogeneous catalysis
journal, October 2016

Mechanistic insights into heterogeneous methane activation
journal, January 2017

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions
journal, October 2017

Biological Water or Rather Water in Biology?
journal, June 2015

A proactive role of water molecules in acceptor recognition by protein O-fucosyltransferase 2
journal, February 2016

Techno-economic analysis of ammonia production via integrated biomass gasification
journal, October 2014

Catalysis Chemistry of Dimethyl Ether Synthesis
journal, August 2014

The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt ₄ /Pt(111) and Pt ₄ /CeO ₂ (111) substrates: A density functional theory investigation
journal, September 2016

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections
journal, June 2016

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections
journal, January 2016

Ethanol Activation on Closed-Packed Surfaces
journal, December 2014

Mechanistic Insight into the Facet-Dependent Adsorption of Methanol on a Pt ₃ Ni Nanocatalyst
journal, August 2015

Interaction of Pyridine and Water with the Reconstructed Surfaces of GaP(111) and CdTe(111) Photoelectrodes: Implications for CO ₂ Reduction
journal, August 2016

Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces
journal, January 2012

A DFT study of ethanol adsorption and decomposition on α-Al2O3(0001) surface
journal, February 2016

Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface
journal, August 2013

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
journal, July 2014

A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab
journal, June 2010

Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Brønsted Acid Sites to Support the Ammonia IRMS–TPD Experiment
journal, April 2009

Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study
journal, December 2010

Ammonia adsorption on iron phthalocyanine on Au(111): Influence on adsorbate–substrate coupling and molecular spin
journal, March 2011

Adsorption and dissociation of ammonia on clean and metal-covered TiO2 rutile (110) surfaces: A comparative DFT study
journal, August 2011

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)
journal, May 2016

Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces
journal, September 2012

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4
journal, April 2011

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes
journal, April 2014

Methanol–Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling
journal, November 2014

Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides?
journal, January 2015

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides
journal, December 2014

Corrosion control of copper in nitric acid solutions using some amino acids – A combined experimental and theoretical study
journal, October 2010

Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water
journal, March 2015

Dissociative Adsorption and Aggregation of Water on the Fe(100) Surface: A DFT Study
journal, September 2012

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion
journal, October 2013

Structure and Bonding of Water on Pt(111)
journal, December 2002

A molecular perspective of water at metal interfaces
journal, July 2012

Growth of intact water ice on $Ru (0001)$ between 140 and $160 K$ : Experiment and density-functional theory calculations
journal, March 2006

Theoretical insights into the structure and reactivity of the aqueous/metal interface
journal, February 2005

Water adsorption on metal surfaces: A general picture from density functional theory studies
journal, May 2004

Density functional slab model studies of water adsorption on flat and stepped Cu surfaces
journal, February 2007

Adsorption and dissociation of H2O on Au(111) surface: A DFT study
journal, September 2013

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements
journal, December 2012

Structure of water adsorbed on the open Cu(110) surface: H-up, H-down, or both?
journal, October 2006

Water adsorption on ZnO(101̄0): from single molecules to partially dissociated monolayers
journal, January 2006

Supramolecular frameworks assembled via intermolecular lone pair-aromatic interaction between carbonyl and pyridyl groups
journal, January 2008

Revealing non-covalent interactions in solids: NCI plots revisited
journal, January 2012

Lone pair–π interactions: a new supramolecular bond?
journal, January 2008

Anion–arene and lone pair–arene interactions are directional
journal, January 2012

Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis
journal, January 2011

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
journal, January 2008

Mechanism of Amido-Thiourea Catalyzed Enantioselective Imine Hydrocyanation: Transition State Stabilization via Multiple Non-Covalent Interactions
journal, September 2009

Fold globally, bond locally
journal, August 2010

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
journal, January 2014

Molecular electrostatics for probing lone pair–π interactions
journal, January 2013

A methodological analysis for the assessment of non-covalent π interactions
journal, May 2011

Exploiting non-covalent π interactions for catalyst design
journal, March 2017

On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
journal, March 2009

Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis
journal, May 2017

Lone pair electrons minimize lattice thermal conductivity
journal, January 2013

Electronic structure calculations of physisorption and chemisorption on oxide glass surfaces
journal, October 2005

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
journal, August 2012

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium
journal, March 2014

How Does Water Wet a Surface?
journal, September 2015

Reactivity of Perovskites with Water: Role of Hydroxylation in Wetting and Implications for Oxygen Electrocatalysis
journal, July 2015

Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study
journal, December 2015

Correlation of nanoscale behaviour of forces and macroscale surface wettability
journal, January 2016

Controlling Flow Behavior of Water in Microfluidics with a Chemically Patterned Anisotropic Wetting Surface
journal, March 2015

Structural motifs of water on metal oxide surfaces
journal, January 2017

First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
journal, October 2014

Water Film Adsorbed on the α-Al 2 O 3 (0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations
journal, January 2016

Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters
journal, August 2016

Thin Water Films at Multifaceted Hematite Particle Surfaces
journal, November 2015

Cooperative Formation of Long-Range Ordering in Water Ad-layers on Fe 3 O 4 (111) Surfaces
journal, January 2018

Probing equilibrium of molecular and deprotonated water on TiO ₂ (110)
journal, February 2017

Water adsorption on the stoichiometric and defected Fe(110) surfaces
journal, February 2018