An automated reaction route mapping for the reaction of NO and active species on Ag4 clusters in zeolites. Issue 12 (8th March 2023)

• Record Type: Journal Article
• Authors: Yasumura, Shunsaku; Kato, Taisetsu; Toyao, Takashi; Maeno, Zen; Shimizu, Ken-ichi
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 12(2023)
• Page Start: 8524
• Page End: 8531
• Publication Date: 2023-03-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04761f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : An automated reaction route mapping over Ag4 cluster confined in a zeolite cage. Abstract : A computational investigation of the catalytic reaction on multinuclear sites is very challenging. Here, using an automated reaction route mapping method, the single-component artificial force induced reaction (SC-AFIR) algorithm, the catalytic reaction of NO and OH/OOH species over the Ag4 2+ cluster in a zeolite is investigated. The results of the reaction route mapping for H2 + O2 reveal that OH and OOH species are formed over the Ag4 2+ cluster via an activation barrier lower than that of OH formation from H2 O dissociation. Then, reaction route mapping is performed to examine the reactivity of the OH and OOH species with NO molecules over the Ag4 2+ cluster, resulting in the facile reaction path of HONO formation. With the aid of the automated reaction route mapping, the promotion effect of H2 addition on the SCR reaction was computationally proposed (boosting the formation of OH and OOH species). In addition, the present study emphasizes that automated reaction route mapping is a powerful tool to elucidate the complicated reaction pathway on multi-nuclear clusters.