Volume 11: Sustainable Energy Solutions for Changing the World: Part III

A reactive molecular dynamics simulation of catalyst deactivation during biomass thermochemical conversion Cheng Chen, Roberto Volpe, Xi Jiang



The application of heterogeneous catalysis in biomass thermochemical conversion is considered as one of the most promising methods to improve biofuel production by minimizing its undesirable properties and producing renewable fuels and high-value chemicals. However, the catalyst used in practical industrial reforming application undergoes deactivation inevitably, which is a problem of great and continuing concern. In this study, molecular dynamics simulation with reactive force field is performed to gain atomic insights into the thermal stability of Ni nanocrystal and the effect of coke deposition on catalyst deactivation.

Keywords biomass, catalyst deactivation, molecular dynamics, surface premelting, coke deposition

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