C2H2 semi-hydrogenation over Cu catalysts: Revealing the influence of Cu active site types on the catalytic performance. (6th April 2022)

• Record Type: Journal Article
• Authors: Wang, Yuan; Wang, Baojun; Fan, Maohong; Ling, Lixia; Zhang, Riguang
• Is Part Of: Chemical engineering science. Volume 251(2022)
• Publication Date: 2022-04-06
• Subjects: C2H2 semi-hydrogenation -- Cu catalysts -- Active sites -- Generalized coordination number -- Catalytic performance; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2022.117494
• Languages: English
• ISSNs: 0009-2509

Abstract

Graphical abstract: Highlights: GCN from 2.5 to 7.5 can act as a descriptor to characterize Cu active site type including the corner, defect, step, and terrace sites. Catalytic performance of C2 H2 semi-hydrogenation closely depends on Cu active site type and GCN. CuGCN4.8 with defect site is screened out to inhibit green oil and presents excellent C2 H4 activity and selectivity. CuGCN4.8 with better performance is attributed to unique electronic and geometrical properties. C2 H2 adsorption ability can act as a descriptor to evaluate C2 H4 activity. Abstract: The type of active site is a critical factor to determine catalytic performance. Here, DFT calculations are employed to systematically investigate the influence of Cu active site type on C2 H2 semi-hydrogenation. Generalized coordination number (GCN) from 2.5 to 7.5 is used as a descriptor to characterize the type of Cu active site, including the corner, defect, step, and terrace sites. Our results showed that GCN can differentiate the type of Cu active site. C2 H2 semi-hydrogenation performance closely depends on the type of Cu active site and GCN. Among them, Cu defect site with the moderate GCN of 4.8 is screened out to exhibit the best catalytic performance, which significantly inhibits green oil formation, and presents excellent C2 H4 activity and selectivity. This work provides a basis for rational design Cu catalysts with excellent performance by adjusting the type of active site and GCN in C2 H2 semi-hydrogenation.