Molecular simulation applied to formic acid production
One promising method for the production of formic acid is the electrochemical reduction of carbon dioxide, which converts it into formic acid in an electrolyte solution. This process is limited by the low solubility of carbon dioxide in water, reducing its efficiency.
For her PhD research, explored ways to increase solubility without affecting the ionic conductivity of the solution.
The molecular simulations show that higher fractions of formic acid in the solution can increase carbon dioxide solubility and, thus, the efficiency of the electrochemical reduction, suggesting that formic acid production may enhance carbon dioxide solubility.
Hydrogenation of carbon dioxide
Another method for producing formic acid is through the hydrogenation of carbon dioxide, which requires expensive and toxic transition metal catalysts. Wasik investigated metal-organic frameworks (MOFs), which are porous materials that may provide a cost-effective alternative.
The effectiveness of MOFs varies depending on their pore size and type of metal centers, which impacts formic acid production. Wasik鈥檚 computational study found that the most important factor in formic acid production enhancement is the type of metal centers in the framework.
The highly reactive open-metal sites in the M-MOF-74 series allow for a thorough investigation of how different metal centers improve formic acid production while minimizing the effect of pore size.
New non-polarizable, transferable, and computationally efficient force fields for carbon dioxide and hydrogen, compatible with the formic acid force field, were proposed for studies of adsorption, separation, and the carbon dioxide hydrogenation reaction in M-MOF-74.
The study identified Ni-MOF-74 as particularly effective, enhancing formic acid production by up to 100,000 times compared to the gas phase under standard conditions. Ni-MOF-74 shows promise as a cost-effective alternative or supplement to transition metal catalysts by eliminating the need for expensive high-temperature processes and producing a more valuable final product, with concentrations similar to those achieved using standard catalysts.
New methodology
Additionally, Wasik鈥檚 work introduced a new methodology to characterize the thermodynamics of formic acid dimerization for potential application as a reactive fluid in thermodynamic cycles.
This approach effectively predicts key thermodynamic properties of formic acid, which are relevant for the design and performance optimization of heat pumps.
The methodology demonstrates the鈥痯otential for predicting the thermodynamic properties of similar reactive systems, such as other carboxylic acids, thereby broadening its applicability in the design of heat pumps and other thermodynamic devices.
Title of PhD thesis: . Supervisors: Sofia Calero and Thijs Vlugt.