Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

Literature Information

Publication Date 2014-11-27
DOI 10.1039/C4CP05259E
Impact Factor 3.676
Authors

Joseph H. Montoya, Monica Garcia-Mota


View Original

Abstract

In this work, we present first-principles calculations describing the catalytic activity for of a set of photoelectrocatalysts identified as candidates for total water splitting in a previous screening study for bulk stability and bandgap. Our Density Functional Theory (DFT) calculations of the intermediate energetics for hydrogen evolution and oxygen evolution suggest that none of the proposed materials has the ideal combination of bandgap and surface chemical properties that should allow for total water splitting in a single material. This result suggests that co-catalysts are necessary to overcome the kinetic limitations of the both reactions, although some materials may catalyze one half-reaction, as has been observed in experiment.

Related Literature

ortho-Dihydroxyl-9,10-anthraquinone dyes as visible-light sensitizers that exhibit a high turnover number for hydrogen evolution

Qin Li, Yanke Che, Hongwei Ji, Chuncheng Chen, Huaiyong Zhu, Wanhong Ma, Jincai Zhao

2014-02-14 Communication

DOI: 10.1039/C4CP00626G

Inside front cover

Cover

DOI: 10.1039/C4CP90020K

Structural distortions in molecular-based quantum cellular automata: a minimal model based study

Rafael Gutierrez, Daijiro Nozaki, Alessandro Paolo Bramanti

2014-07-11 Paper

DOI: 10.1039/C4CP02458C

Design considerations for enhancing absorption in semiconductors on metals through surface plasmon polaritons

Christopher D. Bohn, Amit Agrawal, Youngmin Lee, Charles J. Choi, Matthew S. Davis, Paul M. Haney, Henri J. Lezec, Veronika A. Szalai

2014-02-07 Paper

DOI: 10.1039/C4CP00017J

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

S. Nouranian, S. R. Gwaltney, M. I. Baskes

2014-02-12 Paper

DOI: 10.1039/C4CP00027G

Ionic liquid clusters: structure, formation mechanism, and effect on the behavior of ionic liquids

Shimou Chen, Suojiang Zhang, Xiaomin Liu, Jinquan Wang, Jianji Wang, Kun Dong, Jian Sun, Baohua Xu

2013-10-17 Perspective

DOI: 10.1039/C3CP53116C

Proton conductivity in mixed-conducting BSFZ perovskite from thermogravimetric relaxation

Daniel Poetzsch, Rotraut Merkle, Joachim Maier

2014-06-16 Paper

DOI: 10.1039/C4CP00459K

Atmospheric aqueous phase radical chemistry of the isoprene oxidation products methacrolein, methyl vinyl ketone, methacrylic acid and acrylic acid – kinetics and product studies

Luisa Schöne, Janine Schindelka, Edyta Szeremeta, Thomas Schaefer, Dirk Hoffmann, Krzysztof J. Rudzinski, Rafal Szmigielski, Hartmut Herrmann

2014-02-04 Paper

DOI: 10.1039/C3CP54859G

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

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.