Nanosized palladium (Pd)-based catalysts are widely used in the direct hydrogen peroxide (H₂O₂) synthesis from H₂ and O₂, while its selectivity and yield remain inferior because of the O-O bond cleavage from both the reactant O₂ and the produced H₂O₂, which is assumed to have originated from various O₂ adsorption configurations on the Pd nanoparticles. Herein, single Pd atom catalyst with high activity and selectivity is reported. Density functional theory calculations certify that the O-O bond breaking is significantly inhibited on the single Pd atom and the O₂ is easier to be activated to form *OOH, which is a key intermediate for H₂O₂ synthesis; in addition, H₂O₂ degradation is shut down. Here, we show single Pd atom catalyst displays a remarkable H₂O₂ yield of 115 mol/g_Pd/h and H₂O₂ selectivity higher than 99%; while the concentration of H₂O₂ reaches 1.07 wt.% in a batch.

纳米钯（Pd）基催化剂广泛用于H ₂和O 2 直接合成过氧化氢（H ₂ O ₂ ），但由于反应物O ₂和O ₂中的OO键断裂，其选择性和产率仍然较差。产生的 H ₂ O ₂被认为源自 Pd 纳米颗粒上的各种 O ₂吸附构型。本文报道了具有高活性和选择性的单Pd原子催化剂。密度泛函理论计算证明，单个Pd原子上的OO键断裂受到显着抑制，O ₂更容易被激活形成*OOH，这是H ₂ O ₂合成的关键中间体；另外，H ₂ O ₂降解被停止。在这里，我们发现单Pd原子催化剂表现出显着的H ₂ O ₂产率115 mol/g _Pd /h和高于99%的H ₂ O ₂选择性。而批次中H ₂ O ₂的浓度达到1.07wt.%。