Aun (n = 1–16) clusters on the ZrO2(111) surface: a DFT+U investigation

Literature Information

Publication Date 2016-10-12
DOI 10.1039/C6CP05977E
Impact Factor 3.676
Authors

Ming-Xing Liang, Liang Zhao


View Original

Abstract

The growth patterns and electronic structures of Aun clusters (n = 1–16) supported on the monoclinic ZrO2(111) surface were investigated using a DFT+U approach. We found that the supported Aun clusters prefer quasi-planar structures and lay flat on the ZrO2 surface. This result agrees well with the experimental results. Both orbital overlap and dispersion interactions contribute to the interaction between the Aun cluster and the ZrO2 surface. Electrons were transferred from the ZrO2 surface to the Aun cluster. Small energy gaps between unoccupied states in the Aun clusters and occupied states in the ZrO2 surface were found, especially for the supported Aun clusters with odd n, which may indicate that more electrons are excited from the ZrO2 surface to the Aun cluster even under visible-light irradiation. In other words, the ZrO2 support may be involved in the photocatalytic process when Aun/ZrO2 is used as a photocatalyst.

Related Literature

Preparation and characterization of titania-entrapped silica hollow particles: effective dye removal and evidence of selectivity

Kritapas Laohhasurayotin, Duangkamon Viboonratanasri

2013-04-05 Paper

DOI: 10.1039/C3CP50872B

Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy)

Dan Bai, Andrew C. Benniston, Jerry Hagon, Helge Lemmetyinen, Nikolai V. Tkachenko, Ross W. Harrington

2013-05-07 Paper

DOI: 10.1039/C3CP50173F

Noble metal catalyzed preparation of Ni2P/α-Al2O3

Xuguang Liu, Lei Xu

2013-04-30 Paper

DOI: 10.1039/C3CP51170G

Hydroxyl radical oxidation of phospholipid-coated NaCl particles

Christopher W. Dilbeck, Barbara J. Finlayson-Pitts

2013-05-02 Paper

DOI: 10.1039/C3CP51237A

Radially aligned microchannels prepared from ordered arrays of cracks on colloidal films

Hongmin Ma, Picheng Gao, Dawei Fan, Guobao Li, Dan Wu, Bin Du, Qin Wei

2013-04-22 Paper

DOI: 10.1039/C3CP50341K

Monolayer patterning using ketone dipoles

Min Kyoung Kim, Yi Xue, Tereza Pašková, Matthew B. Zimmt

2013-04-09 Paper

DOI: 10.1039/C3CP50808K

A differential equation for the Generalized Born radii

2013-04-15 Paper

DOI: 10.1039/C3CP51174J

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Eduardo Chamorro

2013-04-19 Paper

DOI: 10.1039/C3CP50736J

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.