Modeling resid hydroprocessing with tetrachloroaluminate catalysts using computational chemistry

摘要

Tetrachloroaluminates with differing metal cations were previously tested experimentally for their capability to catalyze resid upgrading chemistries of hydrogenation, alkylation, hydrocracking and desulfurization. In the current effort, a computational chemistry procedure was developed to correlate these experimental results with calculated charge differences between the tetrachloroaluminate catalysts and pure hydrocarbons representative of those in resids.