Computational screening of O-functional MXenes for electrocatalytic ammonia synthesis

The nitrogen reduction reaction (NRR) using new and efficient electrocatalysts is a promising alternative to the traditional Haber-Bosch process. Nevertheless, it remains challenge design catalysts with improved catalytic performance. Herein, various O-functional MXenes were investigated as NRR by combination of density functional theory calculations least absolute shrinkage selection operator (LASSO) regression. Nb3C2OX has been regarded catalyst for because its stability, activity, selectivity. potential-determining step *NH2 hydrogenation *NH3 limiting potential –0.45 V. Furthermore, via LASSO regression, descriptors equations fitting relationship between properties activity have proposed. This work not only provides rational strategy but also machine learning data further investigation.