Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis

Miao, Mao-Sheng ; Kurzman, Joshua A. ; Mammen, Nisha ; Narasimhan, Shobhana ; Seshadri, Ram (2012) Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis Inorganic Chemistry, 51 (14). pp. 7569-7578. ISSN 0020-1669

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Official URL: http://doi.org/10.1021/ic3002674

Related URL: http://dx.doi.org/10.1021/ic3002674

Abstract

First-principles electronic structure calculations are presented on a variety of Au compounds and species—encompassing a wide range of formal oxidation states, coordination geometries, and chemical environments—in order to understand the potentially systematic behavior in the nature and energetics of d states that are implicated in catalytic activity. In particular, we monitor the position of the d-band center, which has been suggested to signal catalytic activity for reactions such as CO oxidation. We find a surprising absence of any kind of correlation between the formal oxidation state of Au and the position of the d-band center. Instead, we find that the center of the d band displays a nearly linear dependence on the degree of its filling, and this is a general relationship for Au irrespective of the chemistry or geometry of the particular Au compound. Across the compounds examined we find that even small calculated changes in the d-band filling result in a relatively large effect on the position of the d-band center. The results presented here have some important implications for the question of the catalytic activity of Au and indicate that the formal oxidation state is not a determining factor.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:123230
Deposited On:09 Sep 2021 05:36
Last Modified:09 Sep 2021 05:36

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