Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study

P. G. Lustemberg; M. V. Bosco; A. Bonivardi; H. F. Busnengo; M. V. Ganduglia-Pirovano

doi:10.1021/acs.jpcc.5b05070

Insights into the Nature of Formate Species in the Decomposition and Reaction of Methanol over Cerium Oxide Surfaces: A Combined Infrared Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b05070 ◽

2015 ◽

Vol 119 (37) ◽

pp. 21452-21464 ◽

Cited By ~ 28

Author(s):

P. G. Lustemberg ◽

M. V. Bosco ◽

A. Bonivardi ◽

H. F. Busnengo ◽

M. V. Ganduglia-Pirovano

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Cerium Oxide ◽

Density Functional ◽

Oxide Surfaces ◽

Density Functional Theory Study ◽

Functional Theory

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Importance of Entropy in the Conformational Equilibrium of Phenylalanine: A Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp0550715 ◽

2006 ◽

Vol 110 (7) ◽

pp. 2360-2370 ◽

Cited By ~ 64

Author(s):

A. Kaczor ◽

I. D. Reva ◽

L. M. Proniewicz ◽

R. Fausto

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Density Functional ◽

Conformational Equilibrium ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Surface Science ◽

10.1016/j.susc.2008.10.043 ◽

2009 ◽

Vol 603 (1) ◽

pp. 158-164 ◽

Cited By ~ 10

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

X Ray Absorption

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The infrared spectroscopy of HNCCC: matrix isolation and density functional theory study

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00793-x ◽

2001 ◽

Vol 344 (5-6) ◽

pp. 625-630 ◽

Cited By ~ 29

Author(s):

Robert Kołos ◽

Andrzej L Sobolewski

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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CO Adsorption on Au(332): Combined Infrared Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08406 ◽

2018 ◽

Vol 123 (13) ◽

pp. 8187-8197 ◽

Cited By ~ 1

Author(s):

Christoph D. Feldt ◽

Raphaell Moreira ◽

Eric Meyer ◽

Peter Clawin ◽

Wiebke Riedel ◽

...

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Density Functional ◽

Co Adsorption ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites

The Journal of Physical Chemistry C ◽

10.1021/jp8094352 ◽

2009 ◽

Vol 113 (12) ◽

pp. 4948-4954 ◽

Cited By ~ 49

Author(s):

Norberto J. Castellani ◽

María M. Branda ◽

Konstantin M. Neyman ◽

Francesc Illas

Keyword(s):

Density Functional Theory ◽

Cerium Oxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Sites

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Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study

High Performance Computing in Science and Engineering, Garching/Munich 2007 ◽

10.1007/978-3-540-69182-2_54 ◽

2008 ◽

pp. 709-717 ◽

Cited By ~ 1

Author(s):

Rossitza Pentcheva ◽

Narasimham Mulakaluri ◽

Wolfgang Moritz ◽

Warren E. Pickett ◽

Hans-Georg Kleinhenz ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Oxide ◽

Density Functional ◽

Oxide Surfaces ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Oxide Surfaces ◽

Surfaces And Interfaces ◽

Compensation Mechanisms

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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