An ab initio investigation of the adsorption properties of water on binary AlSi clusters

Literature Information

Publication Date 2020-10-02
DOI 10.1039/D0CP02974B
Impact Factor 3.676
Authors

Alexandre C. R. Gomes, Tiago M. de Souza, Juarez L. F. Da Silva, Breno R. L. Galvão


View Original

Abstract

The potential of doped aluminium clusters as catalysts for the water splitting reaction has attracted considerable scientific effort, however, the water–cluster interactions, which are a key step in the overall mechanism, are not fully understood. Here, we report an ab initio investigation of water adsorption on AlSi clusters at the MP2 level to elucidate the bonding and structural properties employing unary and binary 8- and 13-atom clusters, namely, Si8, Al2Si6, Al4Si4, Al8, Si13, Al2Si11, Al12Si, and Al13, which were selected by their relevance and energetic stability. We found that H2O binds via the O atom near to the on-top sites of the Si or Al atoms; in particular, there is a strong preference for the Al sites on the binary AlSi clusters, which is supported by the strong adsorption energy. Furthermore, we found a large enhancement of the adsorption energy on the Al2Si6 and Al2Si11 clusters, which can be explained by the cationic character of the Al site, which increases the Coulomb contribution to the Al+–O− interaction.

Related Literature

Influence of OHgroups on charge transport across organic–organic interfaces: a systematic approach employing an “ideal” device

Zhi-Hong Wang, Daniel Käfer, Asif Bashir, Jan Götzen, Alexander Birkner, Gregor Witte, Christof Wöll

2010-02-03 Paper

DOI: 10.1039/B924230A

The permittivity of thermodynamically ideal liquid mixtures and the excess relative permittivity of binary dielectrics

João Carlos R. Reis, T. P. Iglesias, Gérard Douhéret, Michael I. Davis

2009-03-06 Paper

DOI: 10.1039/B820613A

Ligand dynamics on the surface of zirconium oxo clusters

Philip Walther, Michael Puchberger, F. Rene Kogler, Karlheinz Schwarz, Ulrich Schubert

2009-03-26 Paper

DOI: 10.1039/B820731C

Structural investigation of Au(111)/butylthiolate adsorption phases

A. Chaudhuri, D. C. Jackson, T. J. Lerotholi, Robert G. Jones, T.-L. Lee, B. Detlefs, D. P. Woodruff

2010-02-23 Paper

DOI: 10.1039/B921281G

Probing adsorption and aggregation of insulin at a poly(acrylic acid) brush

Florian Evers, Christian Reichhart, Roland Steitz, Metin Tolan, Claus Czeslik

2010-02-09 Paper

DOI: 10.1039/B925134K

Thermally stable ordered mesoporous CeO2/TiO2 visible-light photocatalysts

Guisheng Li, Dieqing Zhang, Jimmy C. Yu

2009-02-25 Paper

DOI: 10.1039/B819167K

A LEEM/μ-LEED investigation of phase transformations in TiOx/Pt(111) ultrathin films

Stefano Agnoli, T. Onur Menteş, Miguel A. Niño, Andrea Locatelli, Gaetano Granozzi

2009-03-11 Paper

DOI: 10.1039/B821339A

Revealing the base pair stepping dynamics of nucleic acidmotorproteins with optical traps

Yann R. Chemla

2010-02-19 Perspective

DOI: 10.1039/B920234J

Flame spray-pyrolyzed vanadium oxidenanoparticles for lithium battery cathodes

Timothy J. Patey, Robert Büchel, Frank Krumeich, Jia-Zhao Wang, Hua-Kun Liu, Sotiris E. Pratsinis, Petr Novák

2009-03-14 Paper

DOI: 10.1039/B821389P

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

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 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.