Boron adsorption and its effect on stability and CO activation of χ-Fe5C2 catalyst: An ab initio DFT study

Abstract Developing advanced Fischer-Tropsch synthesis (FTS) technology to acquire fuel and valuable chemicals from non-petroleum sources more efficiently is one of the important tasks in heterogeneous catalysis and chemical engineering research. With the purpose of improving iron-based FTS catalyst, we explored the modification effect of boron on the χ-Fe5C2 catalyst by density functional theory (DFT) calculations. Boron atom adsorption on χ-Fe5C2 surfaces is considered to modulate the stability as well as the activity of CO activation on FTS process. Anti-coking can be observed when boron atom adsorbs on χ-Fe5C2 catalyst due to the competitive adsorption and repulsive interactions between carbon and boron atoms. More open and active planes, such as (311), (021), and (31 2 ) facets, can expose in the morphology of χ-Fe5C2 when boron atom adsorbs on χ-Fe5C2. It is found that co-adsorbed boron atoms have little effect on the barrier of CO direct dissociation in most cases, while there is also particular situation that CO is adsorbed and activated on boron with carbon termination. Our work shed light on the promoting effects of boron adsorption on CO activation, which can provide useful guide for the design of novel iron-based FTS catalysts.