ACS Catalysis, volume 4, issue 12, pages 4434-4445
Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
Publication type: Journal Article
Publication date: 2014-11-10
General Chemistry
Catalysis
Abstract
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequenc...
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Herron J. A. et al. Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study // ACS Catalysis. 2014. Vol. 4. No. 12. pp. 4434-4445.
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Herron J. A., Scaranto J., Ferrin P., Li S., Mavrikakis M. Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study // ACS Catalysis. 2014. Vol. 4. No. 12. pp. 4434-4445.
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TY - JOUR
DO - 10.1021/cs500737p
UR - https://doi.org/10.1021/cs500737p
TI - Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
T2 - ACS Catalysis
AU - Herron, Jeffrey A.
AU - Scaranto, Jessica
AU - Ferrin, Peter
AU - Li, Sha
AU - Mavrikakis, Manos
PY - 2014
DA - 2014/11/10
PB - American Chemical Society (ACS)
SP - 4434-4445
IS - 12
VL - 4
SN - 2155-5435
ER -
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@article{2014_Herron,
author = {Jeffrey A. Herron and Jessica Scaranto and Peter Ferrin and Sha Li and Manos Mavrikakis},
title = {Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study},
journal = {ACS Catalysis},
year = {2014},
volume = {4},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/cs500737p},
number = {12},
pages = {4434--4445},
doi = {10.1021/cs500737p}
}
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Herron, Jeffrey A., et al. “Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study.” ACS Catalysis, vol. 4, no. 12, Nov. 2014, pp. 4434-4445. https://doi.org/10.1021/cs500737p.