NO Hydrogenation to NH ₃ over Aluminum Catalysts with Water as Proton Source

NO hydrogenation not only produces NH 3 but also reduces NO emissions. The high cost associated with high‐purity H 2 can be circumvented by using H 2 O as a hydrogen source. Herein, the first principles calculations show that Aluminum (Al) facilitates the hydrogenation of NO and the formation of NH 3 via thermal catalysis. The energy barriers on Al(111) and Al(100) are 0.45 eV and 0.12 eV, respectively. After NH 3 desorption, the energy barrier for NO decomposition on the O* and *OH covered surface is only 0.33 eV. This NO‐based, H 2 O‐mediated NH 3 synthesis not only mitigates environmental pollution but also proceeds under relatively mild conditions. This study also enriches the application of main group metal in heterogeneous catalysis.