Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces

Malone, Walter; von der Heyde, Johnathan; Kara, Abdelkader

doi:10.1063/1.5054788

Title: Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces

Abstract

We explore the adsorption of pyridine on Cu, Ag, Au, and Pt(110) surfaces using density functional theory. To account for the van der Waals interaction, we use the optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2 functionals. For comparison, we also run calculations using the generalized gradient approximation-PBE (Perdew–Burke–Ernzerhof) functional. We find the most stable adsorption site to depend on both metal and functional, with two energetically favorable adsorption sites, namely, a vertically oriented site and a flat pyridine site. We calculate that every functional predicts pyridine to lie in the vertical configuration on the coinage metals at a low coverage. On Pt(110), by contrast, we calculate all the functionals—except rPW86-vdW2—to predict pyridine to lie flat at a low coverage. By analyzing these differences for these adsorption configurations, along with various geometric and electronic properties of the adsorbate/substrate system, we access in detail the performance of the 6 functionals we use. We also characterize the nature of the bonding of pyridine on the coinage metals from weak to strong physisorption, depending on the functional used. On Pt(110), we characterize the nature of the bonding of pyridine as ranging from strong physisorption to strong chemisorption depending again on the functional used, illustrating bothmore »« less

Authors:

Malone, Walter ^[1]; von der Heyde, Johnathan ^[1];

^[1]

Univ. of Central Florida, Orlando, FL (United States). Physics Dept.

Publication Date:: Tue Dec 04 00:00:00 EST 2018

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1543890

Grant/Contract Number:: SC0007045

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 21; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats


                    Malone, Walter, von der Heyde, Johnathan, and Kara, Abdelkader. Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5054788.

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                    Malone, Walter, von der Heyde, Johnathan, & Kara, Abdelkader. Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces.  United States.  https://doi.org/10.1063/1.5054788

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                    Malone, Walter, von der Heyde, Johnathan, and Kara, Abdelkader. Tue .  
"Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces".  United States.  https://doi.org/10.1063/1.5054788.  https://www.osti.gov/servlets/purl/1543890.

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@article{osti_1543890,

  title        = {Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces},

  author       = {Malone, Walter and von der Heyde, Johnathan and Kara, Abdelkader},

  abstractNote = {We explore the adsorption of pyridine on Cu, Ag, Au, and Pt(110) surfaces using density functional theory. To account for the van der Waals interaction, we use the optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2 functionals. For comparison, we also run calculations using the generalized gradient approximation-PBE (Perdew–Burke–Ernzerhof) functional. We find the most stable adsorption site to depend on both metal and functional, with two energetically favorable adsorption sites, namely, a vertically oriented site and a flat pyridine site. We calculate that every functional predicts pyridine to lie in the vertical configuration on the coinage metals at a low coverage. On Pt(110), by contrast, we calculate all the functionals—except rPW86-vdW2—to predict pyridine to lie flat at a low coverage. By analyzing these differences for these adsorption configurations, along with various geometric and electronic properties of the adsorbate/substrate system, we access in detail the performance of the 6 functionals we use. We also characterize the nature of the bonding of pyridine on the coinage metals from weak to strong physisorption, depending on the functional used. On Pt(110), we characterize the nature of the bonding of pyridine as ranging from strong physisorption to strong chemisorption depending again on the functional used, illustrating both the importance of the van der Waals interaction to this system and that this system can make a stringent test for computational methods.},

  doi          = {10.1063/1.5054788},

  journal      = {Journal of Chemical Physics},

  number       = 21,

  volume       = 149,

  place        = {United States},

  year         = {Tue Dec 04 00:00:00 EST 2018},

  month        = {Tue Dec 04 00:00:00 EST 2018}

}

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Works referenced in this record:

Coverage dependent phase transition of pyridine on Ag(110) observed by second harmonic generation
journal, December 1986

Heskett, D.; Song, K. J.; Burns, A.
The Journal of Chemical Physics, Vol. 85, Issue 12
DOI: 10.1063/1.451340

Selection rules in photoemission from adsorbates: Pyridine adsorbed on copper
journal, January 1979

Bandy, B. J.; Lloyd, D. R.; Richardson, N. V.
Surface Science, Vol. 89, Issue 1-3
DOI: 10.1016/0039-6028(79)90620-4

Cyano-Functionalized Triarylamines on Coinage Metal Surfaces: Interplay of Intermolecular and Molecule-Substrate Interactions
journal, December 2015

Müller , Kathrin; Moreno-López, Juan Carlos; Gottardi, Stefano
Chemistry - A European Journal, Vol. 22, Issue 2
DOI: 10.1002/chem.201503205

Binding characteristics of pyridine on Ag(110)
journal, April 2008

Hou, Jin Qiang; Kang, Hong Seok; Kim, Ki Wan
The Journal of Chemical Physics, Vol. 128, Issue 13
DOI: 10.1063/1.2888932

Oxygen and pyridine on Ag(110) studied by second harmonic generation: Coexistence of two phases within monolayer pyridine coverage
journal, January 1988

Heskett, D.; Urbach, L. E.; Song, K. J.
Surface Science, Vol. 197, Issue 1-2
DOI: 10.1016/0039-6028(88)90581-x

Adsorption of pyridine on the (110) face of silver
journal, November 1989

Hamelin, A.; Morin, S.; Richer, J.
Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 272, Issue 1-2
DOI: 10.1016/0022-0728(89)87084-6

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption
journal, February 2013

Yildirim, Handan; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 117, Issue 6
DOI: 10.1021/jp311361e

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

Tang, W.; Sanville, E.; Henkelman, G.
Journal of Physics: Condensed Matter, Vol. 21, Issue 8
DOI: 10.1088/0953-8984/21/8/084204

A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces
journal, March 2017

Malone, Walter; Yildirim, Handan; Matos, Jeronimo
The Journal of Physical Chemistry C, Vol. 121, Issue 11
DOI: 10.1021/acs.jpcc.6b12064

Chemical accuracy for the van der Waals density functional
journal, December 2009

Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
Journal of Physics: Condensed Matter, Vol. 22, Issue 2
DOI: 10.1088/0953-8984/22/2/022201

Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study
journal, July 2008

Atodiresei, N.; Caciuc, V.; Franke, J. -H.
Physical Review B, Vol. 78, Issue 4
DOI: 10.1103/physrevb.78.045411

Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983

Langreth, David C.; Mehl, M. J.
Physical Review B, Vol. 28, Issue 4
DOI: 10.1103/physrevb.28.1809

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
Computational Materials Science, Vol. 36, Issue 3
DOI: 10.1016/j.commatsci.2005.04.010

Near-Edge X-Ray Absorption Fine-Structure Studies of ring Molecules Adsorbed on Single Crystal Surfaces
journal, December 1986

Bader, M.; Haase, J.; Frank, K. -H.
Le Journal de Physique Colloques, Vol. 47, Issue C8
DOI: 10.1051/jphyscol:1986892

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules $C_{6} H_{6}$ , $C_{5} {NH}_{5}$ , and $C_{4} N_{2} H_{4}$ on the Cu(110) Surface
journal, April 2009

Atodiresei, N.; Caciuc, V.; Lazić, P.
Physical Review Letters, Vol. 102, Issue 13
DOI: 10.1103/physrevlett.102.136809

Imaging and vibrational spectroscopy of single pyridine molecules on Ag(110) using a low-temperature scanning tunneling microscope
journal, May 2006

Hahn, J. R.; Ho, W.
The Journal of Chemical Physics, Vol. 124, Issue 20
DOI: 10.1063/1.2200350

The adsorption conformation of chemisorbed pyridine on the Cu(110) surface
journal, January 2001

Lee, J. -G.; Ahner, J.; Yates, J. T.
The Journal of Chemical Physics, Vol. 114, Issue 3
DOI: 10.1063/1.1329671

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
journal, August 2009

Murray, Éamonn D.; Lee, Kyuho; Langreth, David C.
Journal of Chemical Theory and Computation, Vol. 5, Issue 10
DOI: 10.1021/ct900365q

Off-specular and out-of-plane vibrational electron energy loss spectra of benzene and pyridine adsorbed on Pt(110)
journal, May 1985

Nyberg, G. L.; Bare, S. R.; Hofmann, P.
Applications of Surface Science, Vol. 22-23
DOI: 10.1016/0378-5963(85)90071-6

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects
journal, March 2018

Malone, Walter; Matos, Jeronimo; Kara, Abdelkader
Surface Science, Vol. 669
DOI: 10.1016/j.susc.2017.11.013

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions
journal, September 2013

Yildirim, Handan; Greber, Thomas; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 117, Issue 40
DOI: 10.1021/jp404487z

Role of Conformation in the Electronic Properties of Chemisorbed Pyridine on Cu(110): An STM/STS Study
journal, June 2006

Dougherty, D. B.; Lee, J.; Yates, J. T.
The Journal of Physical Chemistry B, Vol. 110, Issue 24
DOI: 10.1021/jp060733r

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
The Journal of Chemical Physics, Vol. 132, Issue 15
DOI: 10.1063/1.3382344

Adsorption site and orientation of pyridine on Cu{110} determined by photoelectron diffraction
journal, May 1999

Gießel, T.; Schaff, O.; Lindsay, R.
The Journal of Chemical Physics, Vol. 110, Issue 19
DOI: 10.1063/1.478930

25th Anniversary Article: Organic Field-Effect Transistors: The Path Beyond Amorphous Silicon
journal, January 2014

Sirringhaus, Henning
Advanced Materials, Vol. 26, Issue 9
DOI: 10.1002/adma.201304346

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering
journal, February 1986

Möller, J.; Niehus, H.; Heiland, W.
Surface Science, Vol. 166, Issue 1
DOI: 10.1016/0039-6028(86)90519-4

Methods of conjugate gradients for solving linear systems
journal, December 1952

Hestenes, M. R.; Stiefel, E.
Journal of Research of the National Bureau of Standards, Vol. 49, Issue 6
DOI: 10.6028/jres.049.044

Role of Long-Range Interactions for the Structure and Energetics of Olympicene Radical Adsorbed on Au(111) and Pt(111) Surfaces
journal, November 2015

Yildirim, Handan; Matos, Jeronimo; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 119, Issue 45
DOI: 10.1021/acs.jpcc.5b08191

Accurate and efficient algorithm for Bader charge integration
journal, February 2011

Yu, Min; Trinkle, Dallas R.
The Journal of Chemical Physics, Vol. 134, Issue 6
DOI: 10.1063/1.3553716

Direct observation of the conformational transitions of single pyridine molecules on a Ag(110) surface induced by long-range repulsive intermolecular interactions
journal, January 2017

Lee, Insup; Son, Seungbae; Shin, Taeho
The Journal of Chemical Physics, Vol. 146, Issue 1
DOI: 10.1063/1.4973379

Adsorption of Pyridine on Au(110) as Measured by Reflection Anisotropy Spectroscopy
journal, January 2003

Smith, C. I.; Maunder, A. J.; Lucas, C. A.
Journal of The Electrochemical Society, Vol. 150, Issue 4
DOI: 10.1149/1.1557083

A bright future for organic field-effect transistors
journal, August 2006

Muccini, Michele
Nature Materials, Vol. 5, Issue 8
DOI: 10.1038/nmat1699

Growth of Dihydrotetraazapentacene Layers on Cu(110)
journal, April 2018

Thomas, Anthony; Malone, Walter; Leoni, Thomas
The Journal of Physical Chemistry C, Vol. 122, Issue 20
DOI: 10.1021/acs.jpcc.8b01336

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
journal, September 2007

Thonhauser, T.; Cooper, Valentino R.; Li, Shen
Physical Review B, Vol. 76, Issue 12
DOI: 10.1103/physrevb.76.125112

Organic light emitting diodes: Energy saving lighting technology—A review
journal, June 2012

Thejo Kalyani, N.; Dhoble, S. J.
Renewable and Sustainable Energy Reviews, Vol. 16, Issue 5
DOI: 10.1016/j.rser.2012.02.021

Structure determination of the reconstructed Au(110) surface
journal, October 1979

Moritz, W.; Wolf, D.
Surface Science, Vol. 88, Issue 2-3
DOI: 10.1016/0039-6028(79)90093-1

Stability of the missing-row reconstruction on fcc (110) transition-metal surfaces
journal, October 1987

Ho, K. -M.; Bohnen, K. P.
Physical Review Letters, Vol. 59, Issue 16
DOI: 10.1103/physrevlett.59.1833

Insight into the Effect of Long Range Interactions for the Adsorption of Benzene on Transition Metal (110) Surfaces
journal, January 2015

Matos, Jeronimo; Yildirim, Handan; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 119, Issue 4
DOI: 10.1021/jp511268s

An optical study of pyridine adsorption on gold using synchrotron radiation
journal, March 1991

Henglein, F.; Lipkowski, J.; Kolb, D. M.
Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 303, Issue 1-2
DOI: 10.1016/0022-0728(91)85130-h

A density-functional model of the dispersion interaction
journal, October 2005

Becke, Axel D.; Johnson, Erin R.
The Journal of Chemical Physics, Vol. 123, Issue 15
DOI: 10.1063/1.2065267

Electrochemical Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy: Correlating Structural Information and Adsorption Processes of Pyridine at the Au(hkl) Single Crystal/Solution Interface
journal, February 2015

Li, Jian-Feng; Zhang, Yue-Jiao; Rudnev, Alexander V.
Journal of the American Chemical Society, Vol. 137, Issue 6
DOI: 10.1021/ja513263j

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

Klimeš, Jiří; Michaelides, Angelos
The Journal of Chemical Physics, Vol. 137, Issue 12
DOI: 10.1063/1.4754130

Extraordinary Enhancement of Raman Scattering from Pyridine on Single Crystal Au and Pt Electrodes by Shell-Isolated Au Nanoparticles
journal, October 2011

Li, Jian-Feng; Ding, Song-Yuan; Yang, Zhi-Lin
Journal of the American Chemical Society, Vol. 133, Issue 40
DOI: 10.1021/ja2074533

Analysis of the Pt(110)-(1 × 2) surface reconstruction
journal, October 1984

Niehus, H.
Surface Science, Vol. 145, Issue 2-3
DOI: 10.1016/0039-6028(84)90091-8

On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface
journal, April 2014

Matos, Jeronimo; Rojas, Tomas; Yildirim, Handan
The Journal of Chemical Physics, Vol. 140, Issue 14
DOI: 10.1063/1.4870459

Electron affinity levels of benzene and azabenzenes on Cu(111) and Au(110) revealed by inverse photoemission
journal, November 1986

Frank, K. -H.; Dudde, R.; Koch, E. E.
Chemical Physics Letters, Vol. 132, Issue 1
DOI: 10.1016/0009-2614(86)80700-x

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

Grimme, Stefan
Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
DOI: 10.1002/jcc.20495

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and pyridine adsorbed on Pt{110}
journal, January 1987

Surman, Mark; Bare, Simon R.; Hofmann, Peter
Surface Science, Vol. 179, Issue 2-3
DOI: 10.1016/0039-6028(87)90056-2

Improved grid-based algorithm for Bader charge allocation
journal, January 2007

Sanville, Edward; Kenny, Steven D.; Smith, Roger
Journal of Computational Chemistry, Vol. 28, Issue 5
DOI: 10.1002/jcc.20575

The role of van der Waals forces in water adsorption on metals
journal, January 2013

Carrasco, Javier; Klimeš, Jiří; Michaelides, Angelos
The Journal of Chemical Physics, Vol. 138, Issue 2
DOI: 10.1063/1.4773901

Structure of Au(110) Determined with Medium-Energy-Ion scattering
journal, August 1986

Copel, M.; Gustafsson, T.
Physical Review Letters, Vol. 57, Issue 6
DOI: 10.1103/physrevlett.57.723

Solution of Schrödinger’s equation for large systems
journal, December 1989

Teter, Michael P.; Payne, Michael C.; Allan, Douglas C.
Physical Review B, Vol. 40, Issue 18
DOI: 10.1103/physrevb.40.12255

Role of molecular orientation in vibration, hopping, and electronic properties of single pyridine molecules adsorbed on Ag(110) surface: A combined STM and DFT study
journal, February 2010

Hahn, Jae Ryang; Kang, Hong Seok
Surface Science, Vol. 604, Issue 3-4
DOI: 10.1016/j.susc.2009.11.014

Pyridine adsorption on Ag(110)
journal, July 1980

Kelemen, S. R.; Kaldor, A.
Chemical Physics Letters, Vol. 73, Issue 2
DOI: 10.1016/0009-2614(80)80357-5

A 160-kilobit molecular electronic memory patterned at 1011 bits per square centimetre
journal, January 2007

Green, Jonathan E.; Wook Choi, Jang; Boukai, Akram
Nature, Vol. 445, Issue 7126, p. 414-417
DOI: 10.1038/nature05462

The CO/Pt(111) Puzzle ^†
journal, May 2001

Feibelman, Peter J.; Hammer, B.; Nørskov, J. K.
The Journal of Physical Chemistry B, Vol. 105, Issue 18
DOI: 10.1021/jp002302t

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao
Nano-Micro Letters, Vol. 12, Issue 1
DOI: 10.1007/s40820-020-00493-3

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering
journal, February 1986

Möller, J.; Niehus, H.; Heiland, W.
Surface Science Letters, Vol. 166, Issue 1
DOI: 10.1016/0167-2584(86)90888-1

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and yridine adsorbed on Pt{110}
journal, January 1987

Surman, Mark; Bare, SimonR.; Hofmann, Peter
Surface Science Letters, Vol. 179, Issue 3
DOI: 10.1016/0167-2584(87)90261-1

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020

Berger, Jan; Ondráček, Martin; Stetsovych, Oleksandr
Nature Communications, Vol. 11, Issue 1
DOI: 10.1038/s41467-020-15054-w

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Chen, Ruyi; Cui, Qirui; Liao, Liyang
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-23414-3

High-resolution X-ray luminescence extension imaging
journal, February 2021

Ou, Xiangyu; Qin, Xian; Huang, Bolong
Nature, Vol. 590, Issue 7846
DOI: 10.1038/s41586-021-03251-6

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
Scientific Reports, Vol. 10, Issue 1
DOI: 10.1038/s41598-020-58835-5

Trends in adsorption characteristics of benzene on transition metal surfaces: Role of surface chemistry and van der Waals interactions
text, January 2013

Yildirim, Handan; Greber, Thomas; Kara, Abdelkader
American Chemical Society
DOI: 10.5167/uzh-92063

Chemical accuracy for the van der Waals density functional
preprint, January 2009

Klimes, J.; Bowler, D. R.; Michaelides, A.
arXiv
DOI: 10.48550/arxiv.0910.0438

To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
text, January 2010

Carrasco, Javier; Santra, Biswajit; Klimeš, Jiří
arXiv
DOI: 10.48550/arxiv.1012.2838

Van der Waals density functionals applied to solids
text, January 2011

Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
arXiv
DOI: 10.48550/arxiv.1102.1358

The role of van der Waals forces in water adsorption on metals
text, January 2013

Carrasco, Javier; Klimeš, Jiří; Michaelides, Angelos
arXiv
DOI: 10.48550/arxiv.1301.6894

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
text, January 2007

Thonhauser, T.; Cooper, Valentino R.; Li, Shen
arXiv
DOI: 10.48550/arxiv.cond-mat/0703442

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Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

Journal Article Liu, Bin ; Cheng, Lei ; Curtiss, Larry ; ... - Surface Science

The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of funcfionals, while on Cu(111), modest changes are seenmore »« less
https://doi.org/10.1016/j.susc.2013.12.001

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Title: Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces

Abstract

Citation Formats

Coverage dependent phase transition of pyridine on Ag(110) observed by second harmonic generation journal, December 1986

Selection rules in photoemission from adsorbates: Pyridine adsorbed on copper journal, January 1979

Cyano-Functionalized Triarylamines on Coinage Metal Surfaces: Interplay of Intermolecular and Molecule-Substrate Interactions journal, December 2015

Binding characteristics of pyridine on Ag(110) journal, April 2008

Oxygen and pyridine on Ag(110) studied by second harmonic generation: Coexistence of two phases within monolayer pyridine coverage journal, January 1988

Adsorption of pyridine on the (110) face of silver journal, November 1989

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption journal, February 2013

A grid-based Bader analysis algorithm without lattice bias journal, January 2009

A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces journal, March 2017

Chemical accuracy for the van der Waals density functional journal, December 2009

Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study journal, July 2008

Beyond the local-density approximation in calculations of ground-state electronic properties journal, August 1983

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Near-Edge X-Ray Absorption Fine-Structure Studies of ring Molecules Adsorbed on Single Crystal Surfaces journal, December 1986

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C 6 H 6 , C 5 NH 5 , and C 4 N 2 H 4 on the Cu(110) Surface journal, April 2009

Imaging and vibrational spectroscopy of single pyridine molecules on Ag(110) using a low-temperature scanning tunneling microscope journal, May 2006

The adsorption conformation of chemisorbed pyridine on the Cu(110) surface journal, January 2001

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules journal, August 2009

Off-specular and out-of-plane vibrational electron energy loss spectra of benzene and pyridine adsorbed on Pt(110) journal, May 1985

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects journal, March 2018

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions journal, September 2013

Role of Conformation in the Electronic Properties of Chemisorbed Pyridine on Cu(110): An STM/STS Study journal, June 2006

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Adsorption site and orientation of pyridine on Cu{110} determined by photoelectron diffraction journal, May 1999

25th Anniversary Article: Organic Field-Effect Transistors: The Path Beyond Amorphous Silicon journal, January 2014

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering journal, February 1986

Methods of conjugate gradients for solving linear systems journal, December 1952

Role of Long-Range Interactions for the Structure and Energetics of Olympicene Radical Adsorbed on Au(111) and Pt(111) Surfaces journal, November 2015

Accurate and efficient algorithm for Bader charge integration journal, February 2011

Direct observation of the conformational transitions of single pyridine molecules on a Ag(110) surface induced by long-range repulsive intermolecular interactions journal, January 2017

Adsorption of Pyridine on Au(110) as Measured by Reflection Anisotropy Spectroscopy journal, January 2003

A bright future for organic field-effect transistors journal, August 2006

Growth of Dihydrotetraazapentacene Layers on Cu(110) journal, April 2018

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond journal, September 2007

Organic light emitting diodes: Energy saving lighting technology—A review journal, June 2012

Structure determination of the reconstructed Au(110) surface journal, October 1979

Stability of the missing-row reconstruction on fcc (110) transition-metal surfaces journal, October 1987

Insight into the Effect of Long Range Interactions for the Adsorption of Benzene on Transition Metal (110) Surfaces journal, January 2015

An optical study of pyridine adsorption on gold using synchrotron radiation journal, March 1991

A density-functional model of the dispersion interaction journal, October 2005

Electrochemical Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy: Correlating Structural Information and Adsorption Processes of Pyridine at the Au(hkl) Single Crystal/Solution Interface journal, February 2015

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory journal, September 2012

Extraordinary Enhancement of Raman Scattering from Pyridine on Single Crystal Au and Pt Electrodes by Shell-Isolated Au Nanoparticles journal, October 2011

Analysis of the Pt(110)-(1 × 2) surface reconstruction journal, October 1984

On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface journal, April 2014

Electron affinity levels of benzene and azabenzenes on Cu(111) and Au(110) revealed by inverse photoemission journal, November 1986

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

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and pyridine adsorbed on Pt{110} journal, January 1987

Improved grid-based algorithm for Bader charge allocation journal, January 2007

The role of van der Waals forces in water adsorption on metals journal, January 2013

Structure of Au(110) Determined with Medium-Energy-Ion scattering journal, August 1986

Solution of Schrödinger’s equation for large systems journal, December 1989

Role of molecular orientation in vibration, hopping, and electronic properties of single pyridine molecules adsorbed on Ag(110) surface: A combined STM and DFT study journal, February 2010

Pyridine adsorption on Ag(110) journal, July 1980

A 160-kilobit molecular electronic memory patterned at 1011 bits per square centimetre journal, January 2007

The CO/Pt(111) Puzzle † journal, May 2001

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties journal, August 2020

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering journal, February 1986

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and yridine adsorbed on Pt{110} journal, January 1987

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy journal, March 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

High-resolution X-ray luminescence extension imaging journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Trends in adsorption characteristics of benzene on transition metal surfaces: Role of surface chemistry and van der Waals interactions text, January 2013

Chemical accuracy for the van der Waals density functional preprint, January 2009

To wet or not to wet? Dispersion forces tip the balance for water-ice on metals text, January 2010

Van der Waals density functionals applied to solids text, January 2011

The role of van der Waals forces in water adsorption on metals text, January 2013

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond text, January 2007

Theoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface journal, August 2019

Coverage dependent phase transition of pyridine on Ag(110) observed by second harmonic generation
journal, December 1986

Selection rules in photoemission from adsorbates: Pyridine adsorbed on copper
journal, January 1979

Cyano-Functionalized Triarylamines on Coinage Metal Surfaces: Interplay of Intermolecular and Molecule-Substrate Interactions
journal, December 2015

Binding characteristics of pyridine on Ag(110)
journal, April 2008

Oxygen and pyridine on Ag(110) studied by second harmonic generation: Coexistence of two phases within monolayer pyridine coverage
journal, January 1988

Adsorption of pyridine on the (110) face of silver
journal, November 1989

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption
journal, February 2013

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces
journal, March 2017

Chemical accuracy for the van der Waals density functional
journal, December 2009

Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study
journal, July 2008

Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Near-Edge X-Ray Absorption Fine-Structure Studies of ring Molecules Adsorbed on Single Crystal Surfaces
journal, December 1986

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules $C_{6} H_{6}$ , $C_{5} {NH}_{5}$ , and $C_{4} N_{2} H_{4}$ on the Cu(110) Surface
journal, April 2009

Imaging and vibrational spectroscopy of single pyridine molecules on Ag(110) using a low-temperature scanning tunneling microscope
journal, May 2006

The adsorption conformation of chemisorbed pyridine on the Cu(110) surface
journal, January 2001

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
journal, August 2009

Off-specular and out-of-plane vibrational electron energy loss spectra of benzene and pyridine adsorbed on Pt(110)
journal, May 1985

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects
journal, March 2018

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions
journal, September 2013

Role of Conformation in the Electronic Properties of Chemisorbed Pyridine on Cu(110): An STM/STS Study
journal, June 2006

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Adsorption site and orientation of pyridine on Cu{110} determined by photoelectron diffraction
journal, May 1999

25th Anniversary Article: Organic Field-Effect Transistors: The Path Beyond Amorphous Silicon
journal, January 2014

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering
journal, February 1986

Methods of conjugate gradients for solving linear systems
journal, December 1952

Role of Long-Range Interactions for the Structure and Energetics of Olympicene Radical Adsorbed on Au(111) and Pt(111) Surfaces
journal, November 2015

Accurate and efficient algorithm for Bader charge integration
journal, February 2011

Direct observation of the conformational transitions of single pyridine molecules on a Ag(110) surface induced by long-range repulsive intermolecular interactions
journal, January 2017

Adsorption of Pyridine on Au(110) as Measured by Reflection Anisotropy Spectroscopy
journal, January 2003

A bright future for organic field-effect transistors
journal, August 2006

Growth of Dihydrotetraazapentacene Layers on Cu(110)
journal, April 2018

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
journal, September 2007

Organic light emitting diodes: Energy saving lighting technology—A review
journal, June 2012

Structure determination of the reconstructed Au(110) surface
journal, October 1979

Stability of the missing-row reconstruction on fcc (110) transition-metal surfaces
journal, October 1987

Insight into the Effect of Long Range Interactions for the Adsorption of Benzene on Transition Metal (110) Surfaces
journal, January 2015

An optical study of pyridine adsorption on gold using synchrotron radiation
journal, March 1991

A density-functional model of the dispersion interaction
journal, October 2005

Electrochemical Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy: Correlating Structural Information and Adsorption Processes of Pyridine at the Au(hkl) Single Crystal/Solution Interface
journal, February 2015

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

Extraordinary Enhancement of Raman Scattering from Pyridine on Single Crystal Au and Pt Electrodes by Shell-Isolated Au Nanoparticles
journal, October 2011

Analysis of the Pt(110)-(1 × 2) surface reconstruction
journal, October 1984

On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface
journal, April 2014

Electron affinity levels of benzene and azabenzenes on Cu(111) and Au(110) revealed by inverse photoemission
journal, November 1986

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

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and pyridine adsorbed on Pt{110}
journal, January 1987

Improved grid-based algorithm for Bader charge allocation
journal, January 2007

The role of van der Waals forces in water adsorption on metals
journal, January 2013

Structure of Au(110) Determined with Medium-Energy-Ion scattering
journal, August 1986

Solution of Schrödinger’s equation for large systems
journal, December 1989

Role of molecular orientation in vibration, hopping, and electronic properties of single pyridine molecules adsorbed on Ag(110) surface: A combined STM and DFT study
journal, February 2010

Pyridine adsorption on Ag(110)
journal, July 1980

A 160-kilobit molecular electronic memory patterned at 1011 bits per square centimetre
journal, January 2007

The CO/Pt(111) Puzzle ^†
journal, May 2001

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Direct measurement of Au(110) surface structural parameters by low energy ion backscattering
journal, February 1986

The influence of orientation on the H-D exchange reactions in chemisorbed aromatics: Benzene and yridine adsorbed on Pt{110}
journal, January 1987

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Trends in adsorption characteristics of benzene on transition metal surfaces: Role of surface chemistry and van der Waals interactions
text, January 2013

Chemical accuracy for the van der Waals density functional
preprint, January 2009

To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
text, January 2010

Van der Waals density functionals applied to solids
text, January 2011

The role of van der Waals forces in water adsorption on metals
text, January 2013

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
text, January 2007

Theoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface
journal, August 2019