Computational Screening Strategy to Address the Challenge of Effcient Electrocatalytic Denitration of Nox (X=1,2) with Nh3 on Metal Embedded Stanene

We proposed a new route for deNOx on metal supported on stanene nanosheets by theoretical screening. It has been reported that inert NOx and NH3 molecules can be converted into N2 via selective catalytic reduction, which is a promising technology method to removal NOx from air pollution. Depending on the proposed reaction mechanisms of NOx removal, this work represented a systematic study the NOx oxidation to N2 by atomic model by selective catalytic reduction, method. To ensure N-N bond coupling between *NOx and *NH2 to form *NH2NOx intermediates, which act as the critical precursor to NOx when developed and designed high-activity deNOx catalysts, the utilization of sustainable energy (solar energy) can be helpful in addressing the challenge of electrochemically denitration. Furthermore, computational screening provides an effective way to gain insight into the mechanisms of the N-N coupling and protonation protolysis mechanism. It is also beneficial for guiding the development of the sustainable eliminate of NOx by SCR technology, and we believe it will attract full attention in the future. We established the Gibbs free energy landscape and calculated the limiting potential based on the rate-determining step. It included the kinetic stability, NOx and NH3 adsorbability, catalytic activity, and selectivity.