Selective catalytic oxidation of ammonia to nitrogen over zeolite-supported Pt-Au catalysts: Effects of alloy formation and acid sites

Theoretical design principles of metal catalysts for selective ammonia oxidation from high throughput computation

“…49–53 The Atomic Simulation Environment (ASE) provides the construction and analysis tools for bulk and slab models of catalysts and CatKit could achieve the automatic construction of species adsorption configurations at different facets. 54 Based on the previous studies on metal catalysts, 13–36 we believe that alloying of Ag, Au, Cu, Ir, Pd, Pt, Rh and Ru systems could be an effective strategy for the design of NH 3 -SCO metal catalysts. Thus, combining these two tools, we construct low-index facets (100 and 111 or 0001) of pristine and alloyed Ag, Au, Cu, Ir, Pd, Pt, Rh, and Ru, as shown in Fig.…”

“…Previous experimental and theoretical studies have conrmed that the A 3 B 1 type systems could be considered as reasonable representatives of alloy catalysts for NH 3 -SCO. 7,8,[55][56][57] Thus, the (100) and (111) facets of alloy catalysts with a ratio of 25% dopant (A 3 B 1 ) are constructed for screening potential metallic catalysts with good NH 3 -SCO performance. A and B are the primary and dopant elements, respectively.…”

“…[3][4][5][6] Selective catalytic oxidation of ammonia (NH 3 -SCO) to innocuous N 2 and H 2 O is considered the key enabling technology for ammonia removal due to its good safety and low cost. 7,8 Typical catalysts for NH 3 -SCO mainly consist of supported noble metals, transition metal oxides and zeolite catalysts, among which the noble metal catalysts with superior low-temperature NH 3 -SCO activity have attracted great interest. [9][10][11] Nevertheless, its low selectivity towards N 2 limits the commercial application of noble metal catalysts in the eld of NH 3 elimination.…”

“…33–35 A recent study shows that NH 3 oxidation activity of PtAu alloy depends on the ratio of Pt and Au and the supported Pt 84 Au 16 catalyst exhibits the highest NH 3 conversion, due to increasing concentrations of O- and N-containing species around the Pt–Au interface. 36 All these indicate the intricacy of alloy electronic interactions and that there is much room for improvement in NH 3 -SCO performance.…”

Rational ensemble design of alloy catalysts for selective ammonia oxidation based on machine learning

“…1,2 Selective catalytic oxidation of NH 3 (NH 3 -SCO) to innocuous nitrogen and water is viewed as the key technology to eliminate NH 3 from the ammonia slip of the vehicle exhaust aertreatment system and emission of industrial processes due to the low cost and great safety. [3][4][5][6][7][8] Metallic catalysts possess better reactivity but worse N 2 selectivity compared with oxide catalysts, which limit further practical application in the vehicle aertreatment system and industrial facility. [9][10][11][12] Binary alloy catalysts have been proposed to modulate the catalytic behaviours of heterogeneous catalysis processes through designing specic surface ensembles with proper binding ability of key intermediates and microscope reaction mechanisms.…”