Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles
Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted in density functional theory, have found broad application in organic chemical reactions, but have not been as widely applied for other classes of chem...
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| Published in | Electrochimica acta Vol. 101; pp. 334 - 340 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
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Elsevier Ltd
01.07.2013
Elsevier |
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| Abstract | Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted in density functional theory, have found broad application in organic chemical reactions, but have not been as widely applied for other classes of chemical species such as nanoparticles, which are the subject of this article. Specifically, we explore application of the Fukui function, the global hardness and softness, the local softness, and the dual descriptor to pure metallic and core–shell nanoparticles, with and without a CO molecule bound to the surface. We find that the Fukui function is useful in predicting and interpreting chemical reactivity, and that it correlates well with the results of the popular d-band center method. Differences in the Fukui function before and after bonding of a CO molecule to the surface of a nanoparticle reveal interesting information about the reactivity of the nanoparticle surface. The change in the Fukui function when an electric field is applied to the molecule is also considered. Though the results are generally good, some of the limitations of this approach become clear. |
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| AbstractList | Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted in density functional theory, have found broad application in organic chemical reactions, but have not been as widely applied for other classes of chemical species such as nanoparticles, which are the subject of this article. Specifically, we explore application of the Fukui function, the global hardness and softness, the local softness, and the dual descriptor to pure metallic and core–shell nanoparticles, with and without a CO molecule bound to the surface. We find that the Fukui function is useful in predicting and interpreting chemical reactivity, and that it correlates well with the results of the popular d-band center method. Differences in the Fukui function before and after bonding of a CO molecule to the surface of a nanoparticle reveal interesting information about the reactivity of the nanoparticle surface. The change in the Fukui function when an electric field is applied to the molecule is also considered. Though the results are generally good, some of the limitations of this approach become clear. |
| Author | Allison, Thomas C. Tong, YuYe J. |
| Author_xml | – sequence: 1 givenname: Thomas C. surname: Allison fullname: Allison, Thomas C. email: thomas.allison@nist.gov organization: Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8320, Gaithersburg, MD 20899-8320, USA – sequence: 2 givenname: YuYe J. surname: Tong fullname: Tong, YuYe J. email: yyt@georgetown.edu organization: Department of Chemistry, Georgetown University, 37th & O Streets, NW, Washington, DC 20057, USA |
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| Snippet | Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted in density... |
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| SubjectTerms | Bonding Carbon monoxide Chemical compounds Chemical reactions Chemical reactivity theory Density functional theory Environmental Molecular Sciences Laboratory Fukui function Nanoparticles Softness Transition metals |
| Title | Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles |
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