Advanced searches left 3/3

Ab Initio Molecular Dynamics Simulations - Springer Nature

Summarized by Plex Scholar
Last Updated: 19 October 2022

* If you want to update the article please login/register

Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation

This work uses ab initio molecular dynamics simulations to reveal the genesis of C-N coupling mechanisms and reaction networks in urea synthesis. Electrosynthesis of Urea is difficult. The C-N coupling can only occur at a narrow future window, typically in the low-overpotential zone, and a solid knowledge of the C-N coupling is required for further refinement of this plan. In this regard, we perform ab initio Molecular Dynamics simulations to establish C-N coupling under a narrow electrode potential window that includes both the dynamic nature of water as a solvent and electrode potentials. In neutral electrolytes, we investigate the key reaction networks for urea formation on the Cu surface. At low overpotential, we discovered that the NH and CO are the key precursors for C-N bonds formation at low overpotential, while at high overpotential, the C-N coupling occurs between adsorbed NH and solvated CO.

Source link: https://doi.org/10.1038/s41467-022-33258-0

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions