Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study

ACS Catalysis ◽  
2014 ◽  
Vol 4 (12) ◽  
pp. 4434-4445 ◽  
Author(s):  
Jeffrey A. Herron ◽  
Jessica Scaranto ◽  
Peter Ferrin ◽  
Sha Li ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Formic Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition ◽  
Transition Metal Surfaces ◽  
Model Transition

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

2019 ◽  
Vol 21 (16) ◽  
pp. 8434-8444 ◽  
Author(s):  
Paulo C. D. Mendes ◽  
Rafael Costa-Amaral ◽  
Janaina F. Gomes ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Density Functional ◽  
Dispersion Correction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oh Groups ◽  
Transition Metal Surfaces ◽  
Hydroxy Groups

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C3 molecules on close-packed transition metal surfaces through an ab initio method.

scholarly journals Theoretical study of the oxidation of formic acid on a PtPd(111) surface

2019 ◽  
Vol 44 (1) ◽  
pp. 67-73 ◽  
Author(s):  
Ying-Ying Wang
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Main Product ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Density Functional Theory Calculations ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition

By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the PtPd(111) surface owing to the high reaction barrier. Therefore, no poisoning of catalyst would occur on the PtPd(111) surface. Our results indicate that the significantly increased catalytic activity of bimetallic PtPd catalyst towards HCOOH oxidation should be attributed to the reduction in poisoning by CO.

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