On the origin of high activity of hcp metals for ammonia synthesis

Literature Information

Publication Date 2016-01-19
DOI 10.1039/C5CP05482F
Impact Factor 3.676
Authors

Shideh Ahmadi, Payam Kaghazchi


View Original

Abstract

Structure and activity of nanoparticles of hexagonal close-packed (hcp) metals are studied using first-principles calculations. Results show that, in contact with a nitrogen environment, high-index {132} facets are formed on hcp metal nanoparticles. Nitrogen molecules dissociate easily at kink sites on these high-index facets (activation barriers of <0.2 eV). Analysis of the site blocking effect and adsorption energies on {132} facets explains the order of activity of hcp metals for ammonia synthesis: Re < Os < Ru. Our results indicate that the high activity of hcp metals for ammonia synthesis is due to the N-induced formation of {132} facets with high activity for the dissociation of nitrogen molecules. However, quite different behavior for adsorption of dissociated N atoms leads to distinctive activity of hcp metals.

Related Literature

On the electron-induced isotope fractionation in low temperature 32O2/36O2 ices—ozone as a case study

B. Sivaraman, A. M. Mebel, N. J. Mason, D. Babikov

2010-11-15 Communication

DOI: 10.1039/C0CP00448K

Contents

Front/Back Matter

DOI: 10.1039/C0CP90158J

Measurements of the wavelength dependent extinction of aerosols by cavity ring down spectroscopy

Rachael E. H. Miles, Svemir Rudić, Andrew J. Orr-Ewing, Jonathan P. Reid

2010-02-23 Paper

DOI: 10.1039/B923758E

Ion–molecule reactions of ammonia clusters with C60 aggregates embedded in helium droplets

Harald Schöbel, Christian Leidlmair, Peter Bartl, Abid Aleem, Michaela Hager, Olof Echt, Tilmann D. Märk, Paul Scheier

2010-11-12 Paper

DOI: 10.1039/C0CP01268H

Photoelectron spectroscopy of homogeneous nucleic acid base dimer anions

Yeon Jae Ko, Haopeng Wang, Rui Cao, Dunja Radisic, Soren N. Eustis, Sarah T. Stokes, Svetlana Lyapustina, Shan Xi Tian, Kit H. Bowen

2010-02-11 Paper

DOI: 10.1039/B924950H

Analysis of parity violation in chiral molecules

Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger, Trond Saue

2010-12-08 Paper

DOI: 10.1039/C0CP01483D

On the different roles of anions and cations in the solvation of enzymes in ionic liquids

Marco Klähn, Geraldine S. Lim, Abirami Seduraman, Ping Wu

2010-12-06 Paper

DOI: 10.1039/C0CP01509A

Enhanced field emission property of a novel Al2O3nanoparticle-decorated tubular SiC emitter with low turn-on and threshold field

H. Cui, L. Gong, G. Z. Yang, Y. Sun, J. Chen, C. X. Wang

2010-11-09 Paper

DOI: 10.1039/C0CP01313G

You might also like

Compound Q&A

What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?

1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...

1250113-83-71-(2,4,6-Trifluoroph...
Compound Q&A

Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?

1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...

919111-34-51-(2,4-Dimethoxybenz...
Compound Q&A

What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?

(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...

51419-51-3(7S,15R)-6β,15-Diace...
Compound Q&A

What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?

The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...

3618-04-0rac-ethyl (1r,4r)-4-...
Compound Q&A

What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?

The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...

175135-62-32-(2,4-Difluoropheno...
Compound Q&A

What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?

The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...

157-03-96-Diazo-5-oxo-L-norl...
Compound Q&A

What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?

When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...

173308-19-52-Aminoethyl-mono-am...
Compound Q&A

How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?

5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...

178488-37-45-Methylimidazo[1,2-...
Compound Q&A

Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?

There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...

4396-13-82,4,6-Trihydroxyisop...
Compound Q&A

What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?

(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...

179461-52-0(2Z)-3-(5-Fluoro-1H-...

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.