Abstract
Global warming is a real threat to the entire planet. The primary cause of global warming is Greenhouse Gas Emissions (GHG), which are the outcome of how humans use and produce energy. Limiting the effects of global warming requires reducing anthropogenic greenhouse gas (GHG) emissions in significant global amounts. A promising alternative to address these problems is hydrogen as an energy carrier because hydrogen is the most prevalent element in the universe and can be obtained from environmentally friendly sources. The utilization of innovative and naturally sustainable materials at the nano sizes is required by the rising need for efficient, ecologically friendly, and sustainable energy sources. This study is dedicated to investigating the capability of MXene Molybdenum Carbide (Mo2C) in hydrogen storage by employing DFT calculations. MXenes are great materials for hydrogen storage applications because the transition metal and carbon/nitrogen are strongly bonded together therefore, it offers a great chance to adsorb molecular hydrogen with a desired binding energy of 10–20 kJ/mol for practical applications because 2D MXenes are partially metallic. Firstly, structural, and geometrical properties of Mo2C were studied to determine the most favourable sites for hydrogen molecules adsorption. Moreover, the binding distance was measured to explore the stability of interactions. Then hydrogen storage capacity of Mo2C was evaluated by calculating and analyzing the adsorption energy of hydrogen molecules in different concentrations. The obtained binding energy result proved that the H2 adsorption is thermodynamically favourable and exothermic process. Furthermore, Molecular dynamic (MD) results exhibited the stability of modelled system in ambient temperature. consequently, our calculations revealed that Mo2C presents promising hydrogen storage performance with hydrogen capacity of 4.9 wt%. This study is novel because it takes a comprehensive approach that includes advanced DFT calculations, molecular dynamics simulations, van der Waals interactions, and an emphasis on desorption efficiency, and as far as we know there is no similar study done for Mo2C MXene.