Polymeric tungsten carbide nanoclusters as potential non-noble metal catalysts for CO oxidation

Abstract

he discovery of tungsten carbide (WC) as an analog of noble metal Pt atom is of great significance toward designing novel highly-active catalysts from the viewpoint of the superatom concept....

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

“…As mentioned in the paragraphs of the Introduction, the earlier reports that small-sized Au clusters exhibit a fantastic activity for CO oxidation reactions—revealing mechanisms of catalytic/adsorption behaviors of CO molecules on surfaces of Au clusters—were received with high-level concerns [ 7 , 11 , 32 ]. It is well-known that the presence of low-coordinated metal atoms on the surfaces of Au-based clusters play a dominant role in enhancing catalytic activity [ 33 , 34 , 35 , 36 , 37 ]. Moreover, in most cases, CO molecules prefer to be top-coordinated on the surfaces of the Au clusters, which are generally explained in terms of σ donations of electron density from CO molecules to the metals and π-back donations from metals to CO [ 34 , 36 , 37 , 38 , 39 ].…”

Suzuki–Miyaura Cross-Coupling Reaction Catalyzed by Al12M (M = Be, Al, C, and P) Superatoms with Different Numbers of Valence Electrons

“…To date, a lot of aluminum-based superatoms, − including superhalogens, , alkaline earth superatoms, superalkalis, , quasi-chalcogen superatoms, multiple valence superatoms, and noble gas superatoms have been reported. Compared with ordinary clusters, superatoms have compact structures with higher stability and symmetry and thus possess great potential to exhibit excellent performance in catalysis. − Nonetheless, no studies have systematically clarified the effect of different electronic structures of superatoms on the activation and transformation of carbon–halogen bonds. Accordingly, density functional theory (DFT) calculations were carried out to study the catalytic properties of Al 12 M (M = Be, Al, C, and P) superatoms with 38, 39, 40, and 41 valence electrons, respectively, on the activation of the C–Br bond of PhBr in this work.…”

Theoretical prediction of superatom WSi12-based catalysts for CO oxidation by N2O

“…More interestingly, superatoms can maintain their integrity just like traditional atoms when they are assembled into extended nanostructures, 27 which provides a possible way to obtain superatom-assembled catalysts to expand the practical applications of superatoms. 28,29 Recently, the CO oxidation mechanisms catalyzed by noblemetal-like superatom-assembled (WC) n (n = 1, 2, 4, and 6) 28 and (ZrO) n (n = 1-4) 29 clusters have been investigated in detail to evaluate their catalytic performance by our group. In these studies, it is found that the desorption of the CO 2 product usually becomes the rate-limiting step because these (WC) n and (ZrO) n clusters have high affinity to CO 2 .…”

“…More interestingly, superatoms can maintain their integrity just like traditional atoms when they are assembled into extended nanostructures, 27 which provides a possible way to obtain superatom-assembled catalysts to expand the practical applications of superatoms. 28,29…”

“…Recently, the CO oxidation mechanisms catalyzed by noble-metal-like superatom-assembled (WC) n ( n = 1, 2, 4, and 6) 28 and (ZrO) n ( n = 1–4) 29 clusters have been investigated in detail to evaluate their catalytic performance by our group. In these studies, it is found that the desorption of the CO 2 product usually becomes the rate-limiting step because these (WC) n and (ZrO) n clusters have high affinity to CO 2 .…”