MIREA – Russian Technological University (RTU MIREA).
Abstract
Now the world has a certain interest in methods for producing hydrocarbon fuels from fats. The most modern and advanced way of these reactions is the deoxygenation (decarbonylation / decarboxylation) acids. As catalysts for these reactions palladium nanoparticles are used. Now attempts are being made to replace it with a cheaper metal – copper or nickel. The mechanism of these reactions are currently poorly understood. Great help in resolving this issue may have a quantum-chemical methods. This paper describes the energy characteristics of the various structures that may be implemented in the adsorption molecule fatty acid on copper and palladium clusters.В рамках метода функционала плотности PBE выполнено моделирование адсорбции молекулы пропионовой кислоты на поверхности кластеров Cu15 и Pd15. Определены энергетически предпочтительные состояния металлических кластеров. Рассчитаны термодинамические параметры адсорбционных комплексов