Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors.

ABSTRACT: Circular economy emphasizes the idea of transforming products involving economic growth and improving the ecological system to reduce the negative consequences caused by the excessive use of raw materials. This can be achieved with the use of second-generation biomass that converts industrial and agricultural wastes into bulk chemicals. The use of catalytic processes is essential to achieve a viable upgrade of biofuels from the lignocellulosic biomass. We carried out density functional theory calculations to explore the relationship between 13 transition metals (TMs) properties, as catalysts, and their affinity for hydrogen and oxygen, as key species in the valourization of biomass. The relation of these parameters will define the trends of the hydrodeoxygenation (HDO) process on biomass-d

SUBMITTER: Morteo-Flores F 

PROVIDER: S-EPMC7422890 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature