Frontispiece: When the Surface Matters: Prebiotic Peptide‐Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT‐D2 Simulations. Issue 61 (5th November 2018)

• Record Type: Journal Article
• Authors: Pantaleone, Stefano; Ugliengo, Piero; Sodupe, Mariona; Rimola, Albert
• Is Part Of: Chemistry. Volume 24:Issue 61(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-11-05
• Subjects: DFT -- heterogeneous catalysis -- peptide bonds -- prebiotic chemistry -- TiO2; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201886164
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : A comprehensive atomistic interpretation of glycine polymerization as catalyzed by the TiO2 (101) anatase surface is described with the aid of dispersion corrected PBE0‐D2* quantum mechanical calculations. Successive feeding of glycine vapor on TiO2 surfaces was investigated in dry conditions relevant in a dry/wet prebiotic scenario. The presence of surface Lewis acidic and Brönsted basic sites is essential to significantly lower the free energy barrier for the peptide‐bond formation compared with the gas‐phase reaction. For more information, please see the Full Paper by M. Sodupe, A. Rimola and co‐workers on page 16292 ff.