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

Journal Article · 11 June 2020 · Physical Review Research

DOI: https://doi.org/10.1103/PhysRevResearch.2.023326 · OSTI ID:1633131

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

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0004738

OSTI ID:: 1633131

Alternate ID(s):: OSTI ID: 1844979; OSTI ID: 1635802; OSTI ID: 1773873

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Journal Issue: 2 Vol. 2; ISSN 2643-1564; ISSN PPRHAI

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
Microscopic Molecular Diffusion Enhanced by Adsorbate Interactions Briner, B. G. Science, Vol. 278, Issue 5336 https://doi.org/10.1126/science.278.5336.257	journal	October 1997
Entropies of Adsorbed Molecules Exceed Expectations Weaver, Jason F. Science, Vol. 339, Issue 6115 https://doi.org/10.1126/science.1231552	journal	January 2013
Lateral interactions and nonequilibrium in adsorption and desorption. Part 1. Experimental results for (2×2)-(3O+NO)/Ru(001) Kostov, K. L.; Gsell, M.; Widdra, W. Surface Science, Vol. 600, Issue 19 https://doi.org/10.1016/j.susc.2006.07.020	journal	October 2006
Propene adsorption on Ag(): a TPD and RAIRS study Huang, W. X.; White, J. M. Surface Science, Vol. 513, Issue 2 https://doi.org/10.1016/S0039-6028(02)01810-1	journal	July 2002
The investigation of fluorinated propenes on the Cu(111) surface Meyers, Jerry M.; Gellman, Andrew J. Surface Science, Vol. 339, Issue 1-2 https://doi.org/10.1016/0039-6028(95)00645-1	journal	September 1995
Understanding Enantioselective Interactions by Pulling Apart Molecular Rotor Complexes Larson, Amanda M.; Groden, Kyle; Hannagan, Ryan T. ACS Nano, Vol. 13, Issue 5 https://doi.org/10.1021/acsnano.9b01781	journal	April 2019
Adsorption and desorption of CO on Ru(0001): A comprehensive analysis Payne, S. H.; McEwen, J. -S.; Kreuzer, H. J. Surface Science, Vol. 594, Issue 1-3 https://doi.org/10.1016/j.susc.2005.07.031	journal	December 2005
Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations? Hedgeland, Holly; Sacchi, Marco; Singh, Pratap The Journal of Physical Chemistry Letters, Vol. 7, Issue 23 https://doi.org/10.1021/acs.jpclett.6b02024	journal	November 2016
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Controlling a spillover pathway with the molecular cork effect Marcinkowski, Matthew D.; Jewell, April D.; Stamatakis, Michail Nature Materials, Vol. 12, Issue 6 https://doi.org/10.1038/nmat3620	journal	April 2013
Impact of surface chemistry Somorjai, G. A.; Li, Y. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3, p. 917-924 https://doi.org/10.1073/pnas.1006669107	journal	September 2010
Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111) Hensley, Alyssa J. R.; Wang, Yong; McEwen, Jean-Sabin ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501403w	journal	December 2014
The nature of the active site in heterogeneous metal catalysis Nørskov, Jens K.; Bligaard, Thomas; Hvolbæk, Britt Chemical Society Reviews, Vol. 37, Issue 10 https://doi.org/10.1039/b800260f	journal	January 2008
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models Campbell, Charles T.; Sprowl, Lynza H.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcc.6b00975	journal	May 2016
Enantiospecific Desorption of Chiral Compounds from Chiral Cu(643) and Achiral Cu(111) Surfaces Horvath, Joshua D.; Gellman, Andrew J. Journal of the American Chemical Society, Vol. 124, Issue 10 https://doi.org/10.1021/ja012182i	journal	March 2002
Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C ₁ to C ₄ . Part 2. Ideal Gas Properties Chao, Jing; Hall, Kenneth R.; Marsh, Kenneth N. Journal of Physical and Chemical Reference Data, Vol. 15, Issue 4 https://doi.org/10.1063/1.555769	journal	October 1986
Ideal gas thermodynamic properties of ethylene and propylene Chao, Jing; Zwolinski, Bruno J. Journal of Physical and Chemical Reference Data, Vol. 4, Issue 1 https://doi.org/10.1063/1.555518	journal	January 1975
Lateral interactions and nonequilibrium in adsorption and desorption. Part 2. A kinetic lattice gas model for (2×2)-(3O+NO)/Ru(001) Payne, S. H.; McEwen, J. -S.; Kreuzer, H. J. Surface Science, Vol. 600, Issue 19 https://doi.org/10.1016/j.susc.2006.07.019	journal	October 2006
Adsorption and desorption of CO on Pt(111): a comprehensive analysis McEwen, J. -S.; Payne, S. H.; Kreuzer, H. J. Surface Science, Vol. 545, Issue 1-2 https://doi.org/10.1016/j.susc.2003.08.040	journal	November 2003
Hopping kinetics on a finite 1D chain: An exact analysis McEwen, J. -S.; Payne, S. H.; Kreuzer, H. J. International Journal of Quantum Chemistry, Vol. 106, Issue 14 https://doi.org/10.1002/qua.21143	journal	January 2006
Kinetic Prefactors of Reactions on Solid Surfaces Campbell, Charles T.; Árnadóttir, Líney; Sellers, Jason R. V. Zeitschrift für Physikalische Chemie, Vol. 227, Issue 9-11 https://doi.org/10.1524/zpch.2013.0395	journal	January 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
A site-selective in situ study of CO adsorption and desorption on Pt(355) Tränkenschuh, B.; Fritsche, N.; Fuhrmann, T. The Journal of Chemical Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.2168441	journal	February 2006
New design paradigm for heterogeneous catalysts Vojvodic, Aleksandra; Nørskov, Jens K. National Science Review, Vol. 2, Issue 2 https://doi.org/10.1093/nsr/nwv023	journal	April 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Surface single-molecule dynamics controlled by entropy at low temperatures Gehrig, J. C.; Penedo, M.; Parschau, M. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14404	journal	February 2017
CO Desorption from a Catalytic Surface: Elucidation of the Role of Steps by Velocity-Selected Residence Time Measurements Golibrzuch, Kai; Shirhatti, Pranav R.; Geweke, Jan Journal of the American Chemical Society, Vol. 137, Issue 4 https://doi.org/10.1021/ja509530k	journal	January 2015
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Thermal desorption of gases Redhead, P. A. Vacuum, Vol. 12, Issue 4 https://doi.org/10.1016/0042-207X(62)90978-8	journal	July 1962
Enantiospecific Desorption of R - and S -Propylene Oxide from a Chiral Cu(643) Surface Horvath, Joshua D.; Gellman, Andrew J. Journal of the American Chemical Society, Vol. 123, Issue 32 https://doi.org/10.1021/ja015890c	journal	August 2001
Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies Sprowl, Lynza H.; Campbell, Charles T.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 120, Issue 18 https://doi.org/10.1021/acs.jpcc.5b11616	journal	April 2016
The Entropies of Adsorbed Molecules Campbell, Charles T.; Sellers, Jason R. V. Journal of the American Chemical Society, Vol. 134, Issue 43 https://doi.org/10.1021/ja3080117	journal	October 2012
Theory of dissociative and nondissociative adsorption and desorption Kreuzer, H. J.; Payne, S. H.; Drozdowski, A. The Journal of Chemical Physics, Vol. 110, Issue 14 https://doi.org/10.1063/1.478604	journal	April 1999
Orientation of Physisorbed Fluoropropenes on Cu(111) Street, Shane C.; Gellman, Andrew J. The Journal of Physical Chemistry B, Vol. 101, Issue 8 https://doi.org/10.1021/jp962598w	journal	February 1997

Similar Records

Statistical mechanical origin of the entropy of a rotating, charged black hole

Journal Article · 1985 · Phys. Rev. Lett.; (United States) · OSTI ID:5545895

Zurek, W H; Thorne, K S

Origin of Coverage Dependence in Photoreactivity of Carboxylate on TiO2(110): Hindering by Charged Coadsorbed Hydroxyls

Journal Article · 2015 · ACS Catalysis · OSTI ID:1243280

Wang, Zhitao; Henderson, Michael A.; Lyubinetsky, Igor

Characterization of the flow field and stratification effects of fuel spray in a visualization engine using DPIV and entropy analysis

Journal Article · 2007 · Experimental Thermal and Fluid Science · OSTI ID:20880659

Lee, K H; Lee, C H

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

Citation Formats

References (38)

Similar Records

Related Subjects