Exploring the hidden catalyst from boron pnictide family for HER and OER |
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| Affiliation: | 1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, 390002, Gujarat, India;2. P. D. Patel Institute of Applied Science, Charotar University of Science and Technology, CHARUSAT Campus, Changa, 388421, Gujarat, India;1. Irkutsk National Research Technical University, Irkutsk, 83 Lermontov Str., 664074, Russian Federation;2. Angarsk State Technical University, Angarsk, 60 Tchaikovsky Str., 665835, Russian Federation;3. CSIR-Central Salt and Marine Chemicals Research Institute(CSIR-CSMCRI), Council of Scientific & Industrial Research (CSIR), Gijubhai Badheka Marg, Bhavnagar, 364 002, (Gujarat), India;4. Academy of Scientific and Innovative Research, CSIR-Central Salt and Marine Chemicals Research Institute (CSIR-CSMCRI), Council of Scientific & Industrial Research (CSIR), Gijubhai Badheka Marg, Bhavnagar- 364 002, (Gujarat), India;5. Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, 664033, Russian Federation;6. Limnological Institute, Siberian Branch, Russian Academy of Sciences, Irkutsk, 664033, Russian Federation;1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara - 390002, Gujarat, India;2. Department of Physics, School of Technology, GITAM, Hyderabad Campus, Hyderabad -502329, Telangana, India;3. Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, 141 Wołoska Str., 02-507 Warsaw, Poland;4. Faculty of Mechanical Engineering, Bialystok University of Technology, 45C Wiejska Str., 15–351, Bialystok, Poland;1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, Gujarat 390002, India;2. School of Engineering of Matter, Transport and Energy, Arizona State University, Tempe, AZ 85281, USA;3. Center of Digital Science and Technology, Cardinal Stefan Wyszynski University in Warsaw, Woycickiego 1/3, 01-938 Warsaw, Poland;4. Faculty of Mechanical Engineering, Bialystok University of Technology, 45C Wiejska Str., 15-351 Bialystok, Poland;1. Nanostructures Engineering and Modeling Laboratory, Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, India;2. Department of Physics, Barkatullah University, Bhopal 462026, India;3. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara 390002, India;4. Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden |
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| Abstract: | A systematic investigation of catalytic activity of boron phosphide nanowire (BP NW) towards over-all water-splitting reaction has been performed by evaluating the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) activities. Intended to the mentioned aim, we have utilized Kohn-Sham formulated extensively popular ab initio method based on density functional theory (DFT). The structural and electronic properties of the BP NW are computed and compared with its bulk phase. We observe dramatic indirect to direct bandgap transition with pronounced energy gap after introducing two-dimensional confinement that is akin to the other reported III-V NWs. The calculated partial density of states with van Hove singularity also confirms the same. Owing to its moderate bandgap value, the applicability of the BP NW as an HER/OER catalyst is assessed by computing the site dependent HER/OER activities. Our computation on Gibbs free energy for the case of hydrogen adsorption with −1.19 eV magnitude gives better results; whereas in case of OER, the results with higher magnitude of Gibbs energy implicate over binding of oxygen with adsorbent thus revealing non-feasible desorption of oxygen from adsorbent. Significant perturbation in electronic states of NW under hydrogen adsorption confirms high sensitivity of BP NW for hydrogen adsorption. Further, the effect of substitutional doping on HER and OER activities suggests that the doped NW shows poor HER activity in contrast to the site-dependent better OER activity in case of Ga doped BP NW. The present BP NW shows potential as an HER catalyst owing to its lower adsorption and Gibbs free energies (−1.07 and −0.84 eV), as compared to previously conventionally utilized III-V NWs. Henceforth, we believe that the present study would serve as a blueprint for the researchers to design and develop toxic and/or metal-free catalyst that can be utilized for efficient water-reduction. |
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| Keywords: | Boron phosphide nanowire Density functional theory (DFT) Hydrogen evolution reaction Oxygen evolution reaction |
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