Hydrogen evolution reaction electrocatalysis trends of confined gallium phosphide with substitutional defects |
| |
| Affiliation: | 1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, 390002, Gujarat, India;2. Department of Physical Sciences, P D Patel Institute of Applied Sciences, Charotar University of Science and Technology, CHARUSAT Campus, Changa, 388421, Gujarat, 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 390 002, India;2. Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden;1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara 390002, Gujarat, India;2. Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, 141 Wołoska Str., 02-507 Warsaw, Poland;3. Faculty of Mechanical Engineering, Bialystok University of Technology, 45C Wiejska Str., 15–351 Bialystok, Poland;4. Doctoral School No. 1, Warsaw University of Technology, Plac Politechniki 1, 00-661 Warsaw, Poland;1. Department of Materials Physics and Chemistry, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, People’s Republic of China;2. Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), Beijing Key Lab of Nanophotonics & Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, People’s Republic of China;3. Research Institute of Pertoleum Exploration and Development, Langfang 065077, People''s Republic of China;1. Department of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara, 390 001, India;2. Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar, 364001, India;1. School of Materials Science and Engineering, Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Nankai University, Tianjin 300350, PR China;2. School of Physics, Nankai University, Tianjin 300071, PR China;3. Department of Materials Science and Engineering, Le Quy Don Technical University, Hanoi 100000, Viet Nam |
| |
| Abstract: | The integration of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) gives better prediction of the system properties towards the applications like water-splitting and gas storage capacity/mechanism. The pursuit of generating low-cost and effective catalyst for such purposes has motivated the material scientists and researchers to design and study the novel nanostructured materials both theoretically and experimentally. We have utilized the well-established state-of-the-art density functional theory (DFT) for envisaging the HER activity of the two-dimensionally confined Gallium Phosphide (GaP). The effect of substitutional defect caused by foreign atoms like boron and nitrogen on the structural, electronic and adsorption properties of the GaP nanowire is analyzed by incorporating the van der Waals dispersion correction. The energy differences and the contributions of the individual atomic species to the electronic energy states have been observed by computing the electronic density of states. Introduction of the defect in the system significantly modifies the electronic and adsorption properties of the system. The results suggest GaP to be highly active for hydrogen adsorption which further gets pronounced by introducing boron defect in the system. The results on adsorption energy and Gibbs free energy stipulating better adsorptive nature for hydrogen give confidence to utilize GaP as an HER catalyst by further tuning the adsorption response by means of defect engineering. In a nut-shell, we assert the dependence of material properties that are very sensitive to defects and the cause root beneath this response can serve as a blueprint for designing prominent materials for HER based applications. |
| |
| Keywords: | Density functional theory (DFT) HER GaP nanowire Water-splitting |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
