Reaction Mechanism of Photocatalytic Hydrogen Production at Water/Tin Halide Perovskite Interfaces
Journal article, 2022

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.


Damiano Ricciarelli

Consiglo Nazionale Delle Richerche

University of Perugia

Waldemar Kaiser

Consiglo Nazionale Delle Richerche

E. Mosconi

Consiglo Nazionale Delle Richerche

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Muhammad Waqar Ashraf

Prince Mohammad Bin Fahd University

Lorenzo Malavasi

Universita degli studi di Pavia

Francesco Ambrosio

Istituto Italiano di Tecnologia

Consiglo Nazionale Delle Richerche

University of Salerno

F. De Angelis

University of Perugia

Prince Mohammad Bin Fahd University

Consiglo Nazionale Delle Richerche

ACS Energy Letters

23808195 (eISSN)


Subject Categories

Physical Chemistry

Chemical Engineering



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