Effects of co-adsorbed water on different bond cleavages of oxygenates on Pd (111)
KC Chukwu, L Árnadóttir - ACS Catalysis, 2021 - ACS Publications
Experimental studies have shown that co-adsorbates and solvents affect both the activity
and selectivity of heterogeneous catalysts, but how they affect different bond cleavages and …
and selectivity of heterogeneous catalysts, but how they affect different bond cleavages and …
Density functional theory study of decarboxylation and decarbonylation of acetic acid on Pd (111)
KC Chukwu, L Arnadottir - The Journal of Physical Chemistry C, 2020 - ACS Publications
Acetic acid (CH3COOH) decomposition over the Pd (111) surface is a good model system
for decomposition of acids and small oxygenates common in biomass conversion. Here we …
for decomposition of acids and small oxygenates common in biomass conversion. Here we …
Ambient-pressure X-ray photoelectron spectroscopy study of acetic acid thermal decomposition on Pd (111)
Acetic acid on Pd (111) is an excellent model system to study the effect of water on thermal
decomposition of fatty acids and other oxygenates. Acetic acid is a simple molecule that has …
decomposition of fatty acids and other oxygenates. Acetic acid is a simple molecule that has …
Theoretical investigation of the hydrodeoxygenation of methyl propionate over Pd (111) model surfaces
Esters are one of the key components of lipid-rich biomass feedstocks that are potential raw
materials for production of green fuels. We present a thorough density functional theory and …
materials for production of green fuels. We present a thorough density functional theory and …
Investigating the Elusive Nature of Atomic O from CO2 Dissociation on Pd(111): The Role of Surface Hydrogen
JP Simonovis, H Zhang, N Rui, A Hunt… - The Journal of …, 2022 - ACS Publications
CO2 dissociation is a key step in CO2 conversion reactions to produce value-added
chemicals typically through hydrogenation. In many cases, the atomic O produced from CO2 …
chemicals typically through hydrogenation. In many cases, the atomic O produced from CO2 …
Solvent effects on the hydrodeoxygenation of propanoic acid over Pd (111) model surfaces
The effects of liquid water, n-octane, and n-butanol on the hydrodeoxygenation of propanoic
acid over Pd (111) model surfaces have been studied from first principles. We developed a …
acid over Pd (111) model surfaces have been studied from first principles. We developed a …
Insight into carbon formation from acetic acid decomposition over Pd (100) via density functional theory calculations
Y Yu, X Sun, M Zhang - Surface Science, 2017 - Elsevier
The mechanism of carbon deposition in acetic acid/palladium system is of great research
significance in the catalytic field. In order to illustrate the plausible carbon formation routes, a …
significance in the catalytic field. In order to illustrate the plausible carbon formation routes, a …
Theoretical investigation of the reaction mechanism of the decarboxylation and decarbonylation of propanoic acid on Pd (111) model surfaces
Conversion of biomass into fuels or chemicals often requires a processing step limited by
hydrodeoxygenation of organic acids. Various pathways have been proposed for the …
hydrodeoxygenation of organic acids. Various pathways have been proposed for the …
Dehydrogenation versus decarbonylation of oxygenates on Pd (110): pure, clean Pd is a Poor Catalyst
M Bowker, L Gilbert, J Counsell… - The Journal of Physical …, 2010 - ACS Publications
Clean, pure Pd is a dehydrogenation catalyst and will crack many organic molecules
interacting with it down to basic components, generally carbon, CO, and hydrogen …
interacting with it down to basic components, generally carbon, CO, and hydrogen …