Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate

Literature Information

Publication Date 2013-06-07
DOI 10.1039/C3CP51863A
Impact Factor 3.676
Authors

Massimo Malagoli, M. L. Liu, Hyeon Cheol Park, Angelo Bongiorno


View Original

Abstract

Density functional theory calculations are used to investigate the energetics of protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate. Our calculations show that the proton transfer reaction at these interfaces is controlled by the terminal layer of the electrolyte in contact with the metallic and gas phases. The hydrogen spilling process onto the electrolyte surface is energetically favored at peripheral sites of the metal–electrolyte interface, and proton incorporation into the sub-surface region of the electrolyte involves energies of the order of 1 eV. At the triple phase boundary, the energy cost associated with the proton transfer reaction is controlled by both the nature of chemical contact and the Schottky barrier at the metal–electrolyte interface.

Related Literature

Adsorption of collagen onto single walled carbon nanotubes: a molecular dynamics investigation

Ravimohan Gopalakrishnan, Kanagasabai Balamurugan, Ettayapuram Ramaprasad Azhagiya Singam, Subramanian Sundaraman, Venkatesan Subramanian

2011-06-21 Paper

DOI: 10.1039/C1CP20107G

An infrared study of solid glycine in environments of astrophysical relevance

Belén Maté, Yamilet Rodriguez-Lazcano, Óscar Gálvez, Isabel Tanarro, Rafael Escribano

2011-06-01 Paper

DOI: 10.1039/C1CP20899C

Connectivity of PS-b-PEO templated spherical pores in titanium oxide films

Debraj Chandra, Tatsuki Ohji, Kazumi Kato, Tatsuo Kimura

2011-06-10 Paper

DOI: 10.1039/C1CP21060B

Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine

Aurora J. Cruz-Cabeza, Graeme M. Day, William Jones

2011-06-14 Paper

DOI: 10.1039/C1CP20927B

Molecular dynamics simulation studies of absorption in piperazine activated MDEA solution

Amir Hajiahmadi Farmahini, Bjørn Kvamme, Tatiana Kuznetsova

2011-06-20 Paper

DOI: 10.1039/C0CP02238A

Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size

Drew F. Parsons, Mathias Boström, Pierandrea Lo Nostro, Barry W. Ninham

2011-06-14 Perspective

DOI: 10.1039/C1CP20538B

Probing the 4f states of ceria by tunneling spectroscopy

Xiang Shao, Jan-Frederik Jerratsch, Niklas Nilius, Hans-Joachim Freund

2011-06-14 Paper

DOI: 10.1039/C1CP21113G

Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field

Yong-an Lv, Gui-lin Zhuang, Jian-guo Wang, Ya-bo Jia, Qin Xie

2011-06-09 Paper

DOI: 10.1039/C1CP20694J

Inside front cover

Front/Back Matter

DOI: 10.1039/C1CP90088A

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.