Lanthanum
stabilizes faujasite in fluid catalytic cracking and
allows for longer catalyst material lifetimes in petroleum refining.
Despite its extensive use for decades, a thorough, mechanistic understanding
of how lanthanum increases the hydrothermal stability of faujasite
remains out of reach. Dealumination, the main contributor to loss
of zeolitic hydrothermal stability, occurs by reactions that involve
water molecules. Brønsted acid sites give desired catalytic properties
to zeolites; however, they reduce hydrothermal stability because they
attract water molecules to aluminum tetrahedra, promoting dealumination.
In this work, the energetically favored binding sites of water molecules
and lanthanum ions in hydrogen-exchanged faujasite with a Si/Al ratio
of five were determined with density functional theory calculations
and ab initio molecular dynamics simulations. Also, the Brønsted
acid strength of faujasite was quantified, using constrained ab initio
molecular dynamics simulations, with and without lanthanum ions bound
to faujasite. Results indicate that water and lanthanum ions are energetically
favored to bind in the same sites in faujasite, and that lanthanum
ions increase the acidity of Brønsted acid sites adjacent to,
and not adjacent to, bound lanthanum ions in faujasite. Implications
toward hydrothermal stability are discussed, because lanthanum ions
will compete with water molecules for binding sites, as well as change
the protonation state, and therefore hydrophilicity, of aluminum tetrahedra
in faujasite.