Insight into the governing factors for ammonia synthesis in the electric field using a DFT study

摘要

The development of an efficient ammonia synthesis process at low-temperature and low-pressure is required for achieving hydrogen energy economy. We have reported an enhancement of ammonia synthesis rate by applying an electric field on Cs/Ru/SrZrCh catalyst.1) It is revealed that N2 dissociation is promoted by H+ in the electric field.2)' 3) Efficient ammonia synthesis in the electric field proceeds via an "associative mechanism" in which N2 dissociates through N2H intermediate. In this work, the effect of doping (Ba, Ca, Y and Al)to SrZrCh on the ammonia synthesis activity in the electric field was examined using activity tests and density functional theory (DFT) calculations. Through the investigation, governing factors of supports for ammonia synthesis in the electric field were revealed.