Visualizing the origin of rotational entropy effects in coadsorbed systems

Hannagan, Ryan T.; Groden, Kyle; Larson, Amanda M.; Therrien, Andrew J.; Thuening, Theodore; Schilling, Alex C.; McEwen, Jean-Sabin; Sykes, E. Charles H.

doi:10.1103/PhysRevResearch.2.023326

Title: Visualizing the origin of rotational entropy effects in coadsorbed systems

Abstract

We demonstrate that significant entropic effects govern the stability of rotationally constrained molecular complexes on surfaces. Using a complementary combination of low-temperature scanning tunneling microscopy, temperature programmed desorption, and density functional theory calculations, we probe the energetics of surface adsorbed molecular rotors as well as their corresponding rotationally hindered complexes. The results reveal that absorbate-absorbate interactions can significantly decrease the rotational entropy associated with such complexes leading to lower than expected desorption temperatures.

Authors:: Hannagan, Ryan T.; Groden, Kyle; Larson, Amanda M.; Therrien, Andrew J.; Thuening, Theodore; Schilling, Alex C.; McEwen, Jean-Sabin; Sykes, E. Charles H.

Publication Date:: 2020-06-12

Research Org.:: Tufts Univ., Medford, MA (United States)

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

OSTI Identifier:: 1633131

Alternate Identifier(s):: OSTI ID: 1635802; OSTI ID: 1773873

Grant/Contract Number:: SC0004738

Resource Type:: Published Article

Journal Name:: Physical Review Research

Additional Journal Information:: Journal Name: Physical Review Research Journal Volume: 2 Journal Issue: 2; Journal ID: ISSN 2643-1564

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; adsorption; desorption; surface & interfacial phenomena

Citation Formats


                    Hannagan, Ryan T., Groden, Kyle, Larson, Amanda M., Therrien, Andrew J., Thuening, Theodore, Schilling, Alex C., McEwen, Jean-Sabin, and Sykes, E. Charles H. Visualizing the origin of rotational entropy effects in coadsorbed systems.  United States: N. p., 2020. 
        Web.  doi:10.1103/PhysRevResearch.2.023326.

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                    Hannagan, Ryan T., Groden, Kyle, Larson, Amanda M., Therrien, Andrew J., Thuening, Theodore, Schilling, Alex C., McEwen, Jean-Sabin, & Sykes, E. Charles H. Visualizing the origin of rotational entropy effects in coadsorbed systems.  United States.  doi:https://doi.org/10.1103/PhysRevResearch.2.023326

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                    Hannagan, Ryan T., Groden, Kyle, Larson, Amanda M., Therrien, Andrew J., Thuening, Theodore, Schilling, Alex C., McEwen, Jean-Sabin, and Sykes, E. Charles H. Fri .  
        "Visualizing the origin of rotational entropy effects in coadsorbed systems".  United States.  doi:https://doi.org/10.1103/PhysRevResearch.2.023326.

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@article{osti_1633131,

  title        = {Visualizing the origin of rotational entropy effects in coadsorbed systems},

  author       = {Hannagan, Ryan T. and Groden, Kyle and Larson, Amanda M. and Therrien, Andrew J. and Thuening, Theodore and Schilling, Alex C. and McEwen, Jean-Sabin and Sykes, E. Charles H.},

  abstractNote = {We demonstrate that significant entropic effects govern the stability of rotationally constrained molecular complexes on surfaces. Using a complementary combination of low-temperature scanning tunneling microscopy, temperature programmed desorption, and density functional theory calculations, we probe the energetics of surface adsorbed molecular rotors as well as their corresponding rotationally hindered complexes. The results reveal that absorbate-absorbate interactions can significantly decrease the rotational entropy associated with such complexes leading to lower than expected desorption temperatures.},

  doi          = {10.1103/PhysRevResearch.2.023326},

  journal      = {Physical Review Research},

  number       = 2,

  volume       = 2,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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Title: Visualizing the origin of rotational entropy effects in coadsorbed systems

Abstract

Citation Formats

Enantiospecific Desorption of Chiral Compounds from Chiral Cu(643) and Achiral Cu(111) Surfaces journal, March 2002

Generalized Gradient Approximation Made Simple journal, October 1996

Understanding Enantioselective Interactions by Pulling Apart Molecular Rotor Complexes journal, April 2019

Thermal desorption of gases journal, July 1962

Lateral interactions and nonequilibrium in adsorption and desorption. Part 1. Experimental results for (2×2)-(3O+NO)/Ru(001) journal, October 2006

CO Desorption from a Catalytic Surface: Elucidation of the Role of Steps by Velocity-Selected Residence Time Measurements journal, January 2015

The nature of the active site in heterogeneous metal catalysis journal, January 2008

Projector augmented-wave method journal, December 1994

A site-selective in situ study of CO adsorption and desorption on Pt(355) journal, February 2006

Enantiospecific Desorption of R - and S -Propylene Oxide from a Chiral Cu(643) Surface journal, August 2001

The investigation of fluorinated propenes on the Cu(111) surface journal, September 1995

Theory of dissociative and nondissociative adsorption and desorption journal, April 1999

Microscopic Molecular Diffusion Enhanced by Adsorbate Interactions journal, October 1997

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Ideal gas thermodynamic properties of ethylene and propylene journal, January 1975

Adsorption and desorption of CO on Pt(111): a comprehensive analysis journal, November 2003

Orientation of Physisorbed Fluoropropenes on Cu(111) journal, February 1997

Propene adsorption on Ag(): a TPD and RAIRS study journal, July 2002

Adsorption and desorption of CO on Ru(0001): A comprehensive analysis journal, December 2005

Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations? journal, November 2016

Controlling a spillover pathway with the molecular cork effect journal, April 2013

Kinetic Prefactors of Reactions on Solid Surfaces journal, January 2013

The Entropies of Adsorbed Molecules journal, October 2012

Hopping kinetics on a finite 1D chain: An exact analysis journal, January 2006

New design paradigm for heterogeneous catalysts journal, April 2015

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111) journal, December 2014

Ab initiomolecular dynamics for liquid metals journal, January 1993

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Density functional theory in surface chemistry and catalysis journal, January 2011

Entropies of Adsorbed Molecules Exceed Expectations journal, January 2013

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies journal, April 2016

Surface single-molecule dynamics controlled by entropy at low temperatures journal, February 2017

Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models journal, May 2016

Impact of surface chemistry journal, September 2010

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C 1 to C 4 . Part 2. Ideal Gas Properties journal, October 1986

Lateral interactions and nonequilibrium in adsorption and desorption. Part 2. A kinetic lattice gas model for (2×2)-(3O+NO)/Ru(001) journal, October 2006

Enantiospecific Desorption of Chiral Compounds from Chiral Cu(643) and Achiral Cu(111) Surfaces
journal, March 2002

Generalized Gradient Approximation Made Simple
journal, October 1996

Understanding Enantioselective Interactions by Pulling Apart Molecular Rotor Complexes
journal, April 2019

Thermal desorption of gases
journal, July 1962

Lateral interactions and nonequilibrium in adsorption and desorption. Part 1. Experimental results for (2×2)-(3O+NO)/Ru(001)
journal, October 2006

CO Desorption from a Catalytic Surface: Elucidation of the Role of Steps by Velocity-Selected Residence Time Measurements
journal, January 2015

The nature of the active site in heterogeneous metal catalysis
journal, January 2008

Projector augmented-wave method
journal, December 1994

A site-selective in situ study of CO adsorption and desorption on Pt(355)
journal, February 2006

Enantiospecific Desorption of R - and S -Propylene Oxide from a Chiral Cu(643) Surface
journal, August 2001

The investigation of fluorinated propenes on the Cu(111) surface
journal, September 1995

Theory of dissociative and nondissociative adsorption and desorption
journal, April 1999

Microscopic Molecular Diffusion Enhanced by Adsorbate Interactions
journal, October 1997

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Ideal gas thermodynamic properties of ethylene and propylene
journal, January 1975

Adsorption and desorption of CO on Pt(111): a comprehensive analysis
journal, November 2003

Orientation of Physisorbed Fluoropropenes on Cu(111)
journal, February 1997

Propene adsorption on Ag(): a TPD and RAIRS study
journal, July 2002

Adsorption and desorption of CO on Ru(0001): A comprehensive analysis
journal, December 2005

Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations?
journal, November 2016

Controlling a spillover pathway with the molecular cork effect
journal, April 2013

Kinetic Prefactors of Reactions on Solid Surfaces
journal, January 2013

The Entropies of Adsorbed Molecules
journal, October 2012

Hopping kinetics on a finite 1D chain: An exact analysis
journal, January 2006

New design paradigm for heterogeneous catalysts
journal, April 2015

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111)
journal, December 2014

Ab initiomolecular dynamics for liquid metals
journal, January 1993

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Density functional theory in surface chemistry and catalysis
journal, January 2011

Entropies of Adsorbed Molecules Exceed Expectations
journal, January 2013

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies
journal, April 2016

Surface single-molecule dynamics controlled by entropy at low temperatures
journal, February 2017

Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models
journal, May 2016

Impact of surface chemistry
journal, September 2010

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C ₁ to C ₄ . Part 2. Ideal Gas Properties
journal, October 1986

Lateral interactions and nonequilibrium in adsorption and desorption. Part 2. A kinetic lattice gas model for (2×2)-(3O+NO)/Ru(001)
journal, October 2006