Mechanistic insights into NH-assisted selective reduction of NO on CeO: a first-principles microkinetic study on selectivity and activity.

To understand the activity- and selectivity-limiting factors of selective catalytic reduction of NO with NH (NH-SCR) catalyzed by CeO-based oxides, a molecular-level mechanistic exploration was performed on CeO(110) using a first-principles microkinetic study. Herein, the favored reaction pathway for N formation on CeO(110) is unveiled, which includes three key subprocesses. (i) NH adsorbs on the Ce site and dissociates into *NH assisted by O; (ii) *NH preferentially couples with NO adsorbed on O (ONO#), forming *NHNO on the Ce site; (iii) *NHNO undergoes dehydrogenation into *NHNO, which can be easily anchored by O and can then decompose into N.

Water-Induced Micro-Hydrophobic Effect Regulates Benzene Methylation in Zeolite.

Water is a ubiquitous component in heterogeneous catalysis over zeolites and can significantly influence the catalyst performance. However, the detailed mechanism insights into zeolite-catalyzed reactions under microscale aqueous environment remain elusive. Here, using multiple dimensional solid-state NMR experiments coupled with ultrahigh magic angle spinning technique and theoretical simulations, we establish a fundamental understanding of the role of water in benzene methylation over ZSM-5 zeolite under water vapor conditions.