journal article·2020-06-04

A Density Functional Theory Study of the Cu2ZnSnS4 Monolayer as a Photo-electrointegrated Catalyst for Water Splitting and Hydrogen Evolution

Ruifen Zhang, Xin Wen, Fen Xu, Qiubo Zhang, Lixian Sun

The Journal of Physical Chemistry C· Volume 124· Issue 22
Publisher page

Abstract

Solar water splitting by photo-electrocatalysts is a promising route for efficiently producing hydrogen with a low cost. A general electrocatalyst and photocatalyst integrated system is challenging due to its multiple interfaces in heterogeneous junctions. In this work, the geometric, electronic, and photo-electrocatalytic properties of a Cu 2 ZnSnS 4 monolayer (CZTS ML) were studied via a DFT method. Compared to its bulk counterpart, CZTS ML shows a larger band gap, more suitable band positions for overall water splitting, and lower overpotentials of HER and OER. Interestingly, the sulfur atoms on the basal plane of CZTS ML show a near-ideal free energy of adsorbed H (Δ G H ∼0.005 eV), which is more thermal-neutral than those of MoS 2 and Pt. This work highlights the great potential of CZTS ML as an efficient overall water splitting photocatalyst and a low-cost effective HER electrocatalyst simultaneously.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Chalcogenide Semiconductor Thin Films · Electrocatalysts for Energy Conversion · Advanced Photocatalysis Techniques

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

Affiliations

National Laboratory of Solid State Microstructures and Department of Physics, Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China

SEU-FEI Nano-Pico Center, Key Laboratory of MEMS of Ministry of Education, School of Electronic Science and Engineering, Southeast University, Nanjing 210018, China

Funding

Ministry of Science and Technology of the People's Republic of China · Natural Science Foundation of Guangxi Province · National Natural Science Foundation of China · Guangxi Advanced Functional Materials Foundation and Application Talents Small Highlands · Guangxi Bagui Scholar Foundation · Guangxi Provincial Key Laboratory of Information Materials, Guilin University of Electronic Technology · Guangxi Province · Chinesisch-Deutsche Kooperationsgruppe: Integrated Computational Materials Engineering of Electrochemical Storage Systems

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