Ab initio calculations and molecular dynamics simulation of H 2 adsorption on CN 3 Be 3 + cluster
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ORIGINAL RESEARCH
Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster Mohammad Solimannejad 1 & Ravinder Konda 2 & Rezvan Rahimi 1 & Ajay Chaudhari 2 Received: 28 January 2020 / Accepted: 7 April 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Hydrogen adsorption properties of the CN3Be3+ cluster have been studied using density functional theory and MP2 method with a 6–31++G** basis set. Five hydrogen molecules get adsorbed on the CN3Be3+ cluster with a hydrogen storage capacity of 10.98 wt%. Adsorption of three H2 molecules on one of the three Be atoms in a cluster is reported for the first time. It is due to the more positive charge on this Be atom than the remaining two. The average value for H2 adsorption energy in CN3Be3+ (5H2) complexes is 0.41 (0.43) eV/H2 at MP2 (wB97XD) level, which fits well within the ideal range. Adsorption energy from electronic structure calculations plays an important role in retaining the number of H2 molecules on a cluster during atomcentered density matrix propagation (ADMP) molecular dynamics (MD) simulations. According to ADMP-MD simulations, out of five H2 adsorbed molecules on CN3Be3+, four and two H2 molecules remain absorbed on CN3Be3+ cluster at 275 K and 350 K, respectively, during the simulation. Keywords CN3Be3+ . Hydrogen storage . MP2 . DFT . Molecular simulation
Introduction Hydrogen is one of the favorable candidates that can be used instead of fossil fuels. Hydrogen has the highest heating value per mass and its combustion does not cause any pollution in the environment [1–3]. Hydrogen, being a clean energy source, has a potential to reduce our dependence on fossil fuels [4, 5]. The use of hydrogen for practical applications is challenging due to the lack of reliable and cost-effective hydrogen storage techniques [6–8]. Hydrogen adsorption energy is an important factor in designing and fabrication of efficient hydrogen storage materials. The acceptable adsorption energy range is in between 0.1 and 0.6 eV for reversible adsorption and desorption at near ambient condition [9]. The US Department of Energy (DOE) has set a target for ideal * Mohammad Solimannejad [email protected] * Ajay Chaudhari [email protected] 1
Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran
2
Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, India
hydrogen storage materials with 5.5 wt% H2 gravimetric density by the year 2020 (https://www.energy.gov/eere/fuelcells/ doe-technical-targets-onboard-hydrogen-storage-light-dutyvehicles). Beryllium, as one of the lightest atoms, offers an interesting possibility to functionalize carbon materials through carbon substitution [10]. The Be2 fragment, which is isoelectronic with the carbon atom, can act as C (sp2) in search of new materials due to their unusual chemistry [11]. The beryllium compounds possess very interesting and unusual chemistry starting from unusual behavior of Be
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