Inside Cover: Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium‐Based Catalysts: A Computational and Experimental Study (Angew. Chem. Int. Ed. 3/2019). Issue 3 (11th December 2018)

• Record Type: Journal Article
• Authors: Stepić, Robert; Wick, Christian R.; Strobel, Vinzent; Berger, Daniel; Vučemilović‐Alagić, Nataša; Haumann, Marco; Wasserscheid, Peter; Smith, Ana‐Sunčana; Smith, David M.
• Is Part Of: Angewandte Chemie international edition. Volume 58:Issue 3(2019)
• Page Start: 640
• Page End: 640
• Publication Date: 2018-12-11
• Subjects: ab initio calculations -- reaction mechanisms -- supported catalysts -- ruthenium -- water–gas shift reaction; Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201813595
• Languages: English
• ISSNs: 1433-7851

Abstract

Abstract : The production of H2 gas can be achieved at low temperatures using ruthenium‐based catalysts for the water–gas shift reaction (WGSR). Using a combined theoretical and experimental approach, D. M. Smith and co‐workers present in their Communication onpage 741 ff. a new mechanism for the WGSR, involving anionic, Cl‐rich, Ru carbonyl complexes. The new understanding, which is supported by kinetic isotope effects, is a step towards large‐scale industrial production of H2 at low temperatures.