Reduction of carbon dioxide to methane on graphene supported Ni nanoparticle

Society’s dependence on motorized vehicles that use fossil fuels and the large number of industrial activities has led to an increase in the production of carbon dioxide (CO2) gas. The accumulation of CO2 gas in the earth’s atmosphere has increased significantly every year. This problem has certainly become a serious concern around the world, because excessive CO2 production can cause global warming. Therefore, a sustainable strategy is needed to reduce the negative impact of CO2 gas on the environment. Based on these conditions, a solution is needed to convert CO2 into renewable energy that is environmentally friendly. Many approaches have been used in previous studies, one of which is to catalyze the transformation of carbon dioxide into methane (CH4) by combining solar energy as a synthetic method to hydrogenate CO2 with hydrogen gas (H2). The reduction process of CO2 formation to CH4 requires energy and catalysts that have high selectivity, one of which is by developing high-performance nano-sized materials as CO2 capture media such as nickel. The presence of catalysts combined with graphene can produce good catalytic properties due to their synergistic effect.

We will use density functional theory (DFT)-based computational calculations implemented in the open source software STATE-code to analyze the stability of carbon materials, exposing the competition of CO and CH4 formation reactions in the process of CO2 to methane. In analyzing the reaction dynamics, we utilize the nudged elastic band (NEB) method that has been implemented in STATE software. The NEB method is applied to calculate the activation energy and find the minimum reaction path between reactants and products by optimizing the structural configuration along the reaction path.