Transition metal atoms anchored 2D holey graphyne for hydrogen evolution reaction: Acumen from DFT simulation |
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| Affiliation: | 1. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, Gujarat, 390002, India;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai, 400008, India;3. Homi Bhabha National Institute, Mumbai, 400094, India;1. Department of Metallurgical and Materials Engineering, Karadeniz Technical University, 61040, Trabzon, Turkey;2. Department of Metallurgical and Materials Engineering, Gaziantep University, 27310, Gaziantep, Turkey;3. Laboratory for Nuclear and Plasma Physics, Vinča Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia;4. Center of Excellence for Hydrogen and Renewable Energy Convince, Vinča Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001 Belgrade, Serbia;1. Department of Physics, South China University of Technology, Guangzhou, 510640, China;2. Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, South China University of Technology, Guangzhou, 510640, China;1. Laboratory of Materials and Application to the Environment, Faculty of Chemistry (USTHB), BP 32, 16111, Algiers, Algeria;2. Laboratory of Storage and Valorization of Renewable, Faculty of Chemistry (USTHB), BP 32, 16111, Algiers, Algeria;3. Université François-Rabelais de Tours, GREMAN UMR 7347 CNRS, IUT de Blois 15 Rue de la Chocolaterie, CS 2903, BP41029, Blois Cedex, France;1. Indian Institute of Technology Bombay, Mumbai 400076, India;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Bombay, Mumbai, India, 40085;3. Homi Bhabha National Institute, Mumbai, India, 400094 |
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| Abstract: | Here, we report a theoretical design of transition metals (TMs) anchored two-dimensional (2D) holey graphyne (HGY) based catalyst for the hydrogen evolution reaction (HER) through state-of-art density functional theory (DFT) simulation. The studied TMs (Co, Fe, Cr) are bonded strongly on HGY surface due to charge transfer from d orbital of metal to C 2p orbital of HGY. The HGY+TMs systems are stable at room temperature as evident from ab-initio molecular dynamics (AIMD) simulation. We predicted that the Co, Fe and Cr anchored HGY are highly active for HER activity with Gibbs free energy (ΔG) value as low as −0.21, −0.14, and −0.05 eV respectively and which are close to the best-known HER catalyst (Pt metal). The enhanced HER performance is attributed to the increased conductivity as well as redistribution of electrons. As pristine HGY is experimentally synthesized, HGY+TMs (Co, Fe, Cr) systems can be as an efficient catalyst for H2 production. |
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| Keywords: | Holey graphyne Single-atom catalyst Transition metal Density functional theory Gibbs free energy Hydrogen evolution reaction |
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