Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles

2013 ◽  
Vol 15 (13) ◽  
pp. 4625 ◽  
Author(s):  
Sai Duan ◽  
Yong-Fei Ji ◽  
Ping-Ping Fang ◽  
Yan-Xia Chen ◽  
Xin Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Metallic Nanoparticles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Highly Active ◽  
Acid Catalyzed

A dispersion-corrected density functional theory study of hexamers of formic acid

2013 ◽  
Vol 91 (7) ◽  
pp. 527-528 ◽  
Author(s):  
Shane P. McCarthy ◽  
Amlan K. Roy ◽  
Sergey Kazachenko ◽  
Ajit J. Thakkar
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Energy Structure ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Effective Potentials

Density functional theory with dispersion-correcting effective potentials is used to examine the low-lying isomers of the formic acid hexamer. The lowest-energy structure is a chairlike ring of six Z monomers. π-Stacked structures consisting of a dimer and tetramer lie higher in energy.

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