Theoretical Study of a "Surface Explosion": Decomposition of Acetic Acid on Rh Surfaces

被引：6

作者：

Shi, Xue-Rong ^{[1
]}

Wei, Daniel ^{[1
]}

Sholl, David ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

来源：

ACS CATALYSIS | 2014年 / 4卷 / 03期

关键词：

density functional theory (DFT); surface explosion; acetic acid; Rh(111); Rh(110); clean surface; oxygen precovered surface; TOTAL-ENERGY CALCULATIONS; AUTOCATALYTIC DECOMPOSITION; TARTARIC ACID; ACETATE; STABILIZATION; ADSORPTION; CHEMISTRY; CRYSTALS; FORMATE; OXYGEN;

D O I：

10.1021/cs400826d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The "surface explosion" associated with decomposition of acetic acid on Rh surfaces is studied by density functional theory. The surface configuration of adsorbed acetate and the reaction paths available to the adsorbed species are determined. The reactivity of adsorbed acetate is found to be dependent on the local surface coverage, which allows a model explaining the experimentally observed surface explosion to be developed. Comparison of the reactivity of different surfaces shows that Rh(111) is more active than the Rh(110) surface for both clean and oxygen precovered surfaces, and the oxygen precovered surfaces are less active than the clean surfaces.

引用

页码：944 / 953

页数：10

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