DataVXACS Energy LettersPaper
journal article·2022-04-08Open access

Reaction Mechanism of Photocatalytic Hydrogen Production at Water/Tin Halide Perovskite Interfaces

Damiano Ricciarelli, Waldemar Kaiser, Edoardo Mosconi, Julia Wiktor, Muhammad Waqar Ashraf, Lorenzo Malavasi, Francesco Ambrosio, Filippo De Angelis

ACS Energy Letters· Volume 7· Issue 4
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Source abstract

Abstract

While instability in aqueous environment has long impeded employment of metal halide perovskites for heterogeneous photocatalysis, recent reports have shown that some particular tin halide perovskites (THPs) can be water-stable and active in photocatalytic hydrogen production. To unravel the mechanistic details underlying the photocatalytic activity of THPs, we compare the reactivity of the water-stable and active DMASnBr3 (DMA = dimethylammonium) perovskite against prototypical MASnI3 and MASnBr3 compounds (MA = methylammonium), employing advanced electronic–structure calculations. We find that the binding energy of electron polarons at the surface of THPs, driven by the conduction band energetics, is cardinal for photocatalytic hydrogen reduction. In this framework, the interplay between the A-site cation and halogen is found to play a key role in defining the photoreactivity of the material by tuning the perovskite electronic energy levels. Our study, by elucidating the key steps of the reaction, may assist in development of more stable and efficient materials for photocatalytic hydrogen reduction.
Source: openalex_inverted_index · Quality: baseline

Research context

Electronic materialsCatalysis & surfaces

OpenAlex topics: Perovskite Materials and Applications · Advanced Photocatalysis Techniques · Electronic and Structural Properties of Oxides

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy

Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy

Department of Physics, Chalmers University of Technology, 412 96 Goteborg, Sweden

Department of Natural Sciences & Mathematics, College of Sciences & Human Studies, Prince Mohammad Bin Fahd University, Al Khobar 31952, Saudi Arabia

Department of Chemistry and INSTM, Università degli Studi di Pavia, Via Taramelli 16, Pavia 27100, Italy

Department of Chemistry and Biology “A. Zambelli”, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Salerno, Italy

CNST@PoliMi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano, Italy

Funding

Vetenskapsr?det · Ministero dell?Istruzione, dell?Universit? e della Ricerca · Chalmers Tekniska H?gskola · Universit? degli Studi di Perugia · H2020 European Research Council

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