Structure and Reverse Hydrogen Spillover in Mononuclear Au⁰ and Au^I Complexes Bonded to Faujasite Zeolite: A Density Functional Study

Table 1

Computational results of zeolite supported Au and Au⁺ monomer and complexes formed after stepwise reverse hydrogen spillover: average distances (Å), total charge of the clusters and energy characteristics (kJ/mol) per transfer of hydrogen atoms.

	Au/(3H)-FAU	AuH/(2H)-FAU	AuH2/H-FAU	Au^+/(2H)-FAU	Au^+H/(H)-FAU
Bond distances
Au–Oz	2.429	2.191	2.179	2.115	2.151
Au–OH	2.863	3.064	3.020	2.904	2.282
Au–Al	3.512	3.372	3.279	3.196	3.134
Au–Si	3.406	3.226	3.242	3.065	3.149
Au–HAu		1.527	1.519		1.530
Charges (Hirshfeld)
q (Au)	0.081	0.243	0.381	0.278	0.240
q (HO)	0.145	0.288	0.205	0.305	0.208
q (HAu)		−0.045	−0.004		−0.017
𝐸RS		−10.164	−5.118		20.938

O_Z: oxygen atoms of zeolite connected to the gold atom, O_H: oxygen atoms where acidic hydrogen atoms are attached, H_Au: acidic hydrogen of zeolite which has migrated to the gold atom, H_O: acidic hydrogen of zeolite, 𝐸_RS: reverse spillover energy.