Hydrogen is obtainable through sustainable means, and it does not generate greenhouse gas emissions upon combustion, while it has very high energy density.
The dehydrogenation reaction on cooper surfaces is still not clear and the aim of this work is to understand the first step of the interaction between the formic acid and dopped copper surfaces.
DFT calculations with periodic boundary conditions were carried out in Quantum Espresso 6.2.1 in order to predict adsorption of formic acid on catalyst surfaces.
Adsorption energy was estimated through the DFT results for each case, with different functionals and different single-atom substitution. In the case of platinum with the pw91 functional, it was found to be 1.2 eV.