jp9b09979_si_001.pdf (582.36 kB)
Formic Acid Synthesis in a Water–Mineral System: Major Role of the Interface
journal contribution
posted on 2020-02-24, 20:15 authored by Sara Laporte, Fabio Pietrucci, François Guyot, A. Marco SaittaMineral
surfaces are known for their catalytic properties, as they
have lower kinetic barriers to reactions and modify chemical equilibria.
Using ab initio molecular dynamics and enhanced sampling methods,
we predict that the MgO(001)–water interface thermodynamically
favors the formation of formic acid from carbon monoxide and water.
This occurs despite the lack of direct participation from the surface
atoms, with the reaction taking place beyond the first adsorbed layer.
Furthermore, the application of an external electric field on the
reaction in bulk water shows a similar effect. We propose that formic
acid may be stabilized by the surface electric field, by direct comparison
with the equilibrium in bulk water with and without an external electric
field applied, and at the MgO(001)–water interface.