Knowledge‐Driven Design and Lab‐Based Evaluation of B‐doped TiO2 Photocatalysts for Ammonia Synthesis
Source abstract
Abstract
Abstract The room‐temperature nitrogen reduction reaction (NRR) is of paramount significance for both the fertilizer industry and fundamental catalysis science. To produce ammonia from water, air, and sunlight, the photocatalytic NRR is targeted to significantly release the energy and environmental pressure associated with the current Habor–Bosch process. In this context, herein, the knowledge‐driven design of boron‐doped TiO2 is demonstrated as a photocatalyst for the nitrogen reduction reaction. Among 54 catalysts in the reported library, anatase TiO2(101) modified by boron doping is identified as an exceptional NRR catalyst with strong visible‐light absorption (bandgap 1.92 eV) and excellent reactivity with a small thermodynamic barrier (0.44 eV) as well as a high turnover frequency (1.08 × 10−5 s−1 site−1). Experimentally, the predictions of this work are validated using a B‐doped TiO2 nanosheet, achieving ammonia production with a yield of 3.35 mg h−1 g−1 under simulated sunlight irradiation, which significantly renews the performance record for Ti‐based photocatalyst for the NRR. This work highlights the importance of dual active site catalysts for nitrogen activation and reduction and demonstrates the capacity of knowledge‐driven catalyst design.
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Research context
OpenAlex topics: Ammonia Synthesis and Nitrogen Reduction · Advanced Photocatalysis Techniques · Nanomaterials for catalytic reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Key Lab for Anisotropy and Texture of Materials School of Materials Science and Engineering Northeastern University Shenyang 110819 China
Centre for Technology in Water and Wastewater (CTWW) School of Civil and Environmental Engineering University of Technology Sydney (UTS) Sydney NSW 2007 Australia
College of Chemistry Chemical Engineering and Resource Utilization Northeast Forestry University Harbin 150040 China
State Key Laboratory of Catalysis Dalian Institute of Chemical Physics (DICP) Chinese Academy of Sciences Dalian 116023 China
Science and Technology Innovation Institute Faculty of Science Dongguan University of Technology Dongguan 523808 China
DICP‐Surrey Joint Centre for Future Materials Department of Chemical and Process Engineering and Advanced Technology Institute University of Surrey Guilford Surrey GU27XH UK
Department of Chemistry and Biotechnology and Centre for Translational Atomaterials Swinburne University of Technology Hawthorn Victoria 3122 Australia
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