DFT study of nitrogen monoxide adsorption and dissociation on Rh Cu nano clusters

Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters

“…The adsorbed NO molecule binds with C 60 Rh 4 + through a Rh–N bond due to the high affinity of small rhodium clusters towards N atoms. 20,25 This step forms the first intermediate IN1 with an exothermic energy of 55.7 kcal mol −1 , smaller than the calculated binding energy of 88.8 kcal mol −1 between C 60 and Rh 4 + in C 60 Rh 4 + . Subsequently, the N–O bond undergoes dissociation, which is facilitated by the two adjacent Rh atoms.…”

“…4,5 Previous studies investigated the dissociation and adsorption of NO on the surfaces of Rh(100), Rh(111), and Rh(110) surfaces and found that N atoms bind and desorb at 450-650 K, and O atoms desorb in O 2 form at 1000-1400 K. [6][7][8][9][10][11][12][13][14][15][16][17][18] It is shown that Rh-doped metal catalysts exhibit more superior catalytic performance than pure metal catalysts for converting NO, emphasizing the critical importance of rhodium. 19,20 However, rhodium is scarce and expensive, limiting its widespread utilization. 1,3,4 In this regard, recently emerged single-atom catalysts (SACs) and single-cluster catalysts (SCCs) that offer high atomic efficiency [21][22][23] may provide an interesting approach for employing Rh-based catalysts in NO conversion.…”

Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters

“…The study of transition metal cluster superatoms is of great significance because of their unique reaction inertia and structural stability, including open‐shell superatom Cu 18 − [12], double magic cluster Ag 17 − [13], tetrahedral Pt 10 − [14] and neutral vanadium cluster V 10 [15]. Transition‐metal nanoclusters have demonstrated good catalytic activity in the removal of NO [16–21]. For example, Begum et al [16] studied the adsorption of nitric oxide (NO) molecule on neutral, cationic, and anionic Pd n ( n = 1–5) clusters.…”

“…Zhao et al [17] successfully dissociated NO into N 2 and O 2 using Rh‐doped V clusters. Arab et al [18] explored the adsorption and dissociation of NO on Rh x Cu 4− x ( x = 0–4) nanoclusters and found that the nitrogen end of NO has a stronger affinity to adsorb on the Rh atom(s) of the clusters.…”

“…À [12], double magic cluster Ag 17 À [13], tetrahedral Pt 10 À [14] and neutral vanadium cluster V 10 [15]. Transition-metal nanoclusters have demonstrated good catalytic activity in the removal of NO [16][17][18][19][20][21]. For example, Begum et al [16] studied the adsorption of nitric oxide (NO) molecule on neutral, cationic, and anionic Pd n (n = 1-5) clusters.…”