Add to ORKGTo use density functional theory (DFT) to seek improved catalysts for the oxygen reduction reaction (ORR) in a proton exchange membrane fuel cell, we developed a systematic way to handle the barriers of electron transfer reactions (e.g., H^+ + e^– + O_(ad) → OH_(ad)) within the DFT framework. We report applications of this new method to determining the dependence for the barriers of various ORR reaction steps on the operating electrochemical potential for the Pt-catalyzed fuel cell. This method is used to estimate the optimum operating potential. In the Article, we show how to estimate the change in efficiency from changes in the reaction barriers. On the basis of our mechanism and calculated barriers, the optimum operating voltage for the ...
The open circuit voltage (OCV) in a proton exchange membrane fuel cell (PEMFC) is typically recorded...
International audienceIn this study, density functional theory (DFT) calculations are presented for ...
Hydrogen fuel cells are promising devices that can be utilized as a carbon-neutral mobile energy sou...
To use density functional theory (DFT) to seek improved catalysts for the oxygen reduction reaction ...
In order to use d. functional theory (DFT) to seek improved catalysts for the Oxygen Redn. Reaction ...
International audienceIn this work we present a multiscale theoretical methodology that scales up ab...
Proton exchange membrane fuel cells (PEMFCs) have attracted much attention as an alternative source ...
We report here density functional theory (DFT) studies (PBE) of the reaction intermediates and barri...
In proton-exchange-membrane (PEM) fuel cells, electrochemical oxygen reduction reaction (ORR) on the...
First principle calculations were used to screen the activity of core shell oxygen reduction reactio...
To better understand and improve the cathode process for Proton exchange membrane fuel cell, we stud...
Fuel cells are regarded as one of the most promising candidates for stationary and mobile power gene...
Hydrogen fuel cells (FC) are considered essential for a sustainable economy based on carbon-free ene...
Proton exchange membrane fuel cells (PEMFCs) are an attractive energy conversion technology, this du...
The main objective of this work is to understand the theoretical basis of the working principle of t...
The open circuit voltage (OCV) in a proton exchange membrane fuel cell (PEMFC) is typically recorded...
International audienceIn this study, density functional theory (DFT) calculations are presented for ...
Hydrogen fuel cells are promising devices that can be utilized as a carbon-neutral mobile energy sou...
To use density functional theory (DFT) to seek improved catalysts for the oxygen reduction reaction ...
In order to use d. functional theory (DFT) to seek improved catalysts for the Oxygen Redn. Reaction ...
International audienceIn this work we present a multiscale theoretical methodology that scales up ab...
Proton exchange membrane fuel cells (PEMFCs) have attracted much attention as an alternative source ...
We report here density functional theory (DFT) studies (PBE) of the reaction intermediates and barri...
In proton-exchange-membrane (PEM) fuel cells, electrochemical oxygen reduction reaction (ORR) on the...
First principle calculations were used to screen the activity of core shell oxygen reduction reactio...
To better understand and improve the cathode process for Proton exchange membrane fuel cell, we stud...
Fuel cells are regarded as one of the most promising candidates for stationary and mobile power gene...
Hydrogen fuel cells (FC) are considered essential for a sustainable economy based on carbon-free ene...
Proton exchange membrane fuel cells (PEMFCs) are an attractive energy conversion technology, this du...
The main objective of this work is to understand the theoretical basis of the working principle of t...
The open circuit voltage (OCV) in a proton exchange membrane fuel cell (PEMFC) is typically recorded...
International audienceIn this study, density functional theory (DFT) calculations are presented for ...
Hydrogen fuel cells are promising devices that can be utilized as a carbon-neutral mobile energy sou...