Overlayer structure and kinetic behavior of benzene on palladium(111)

Simulation of phenol formation from benzene with a Pd membrane reactor: ab initio periodic density functional study

“…Under the present computational conditions, the C-C and C-H bond lengths for free benzene are calculated as 1.40 and 1.09 Å, in good agreement with the experimen- tal values of 1.399 and 1.101 Å [19]. The bri30 geometry is most favorable, with an adsorption energy of −1.43 eV, which is in fairly good agreement with the desorption energy of 1.35 eV estimated experimentally from TPD [15]. The geometry preference of bri30 is reported previously for Ni(1 1 1) [20,21] and Pt(1 1 1) [22,23].…”

“…Adsorption of benzene on Pd (1 1 1) has been examined extensively with various surface science techniques, such as low-energy electron diffraction (LEED) [11,12], near-edge X-ray absorption fine structure (NEXAFS) [13,14], ultraviolet photoelectron spectroscopy [13], X-ray photoelectron spectroscopy [13,14], and temperature-programmed desorption (TPD) [15]. These studies reveals that, at low coverages, benzene is adsorbed lying parallel through the interaction of electrons with the surface, and that, at higher coverages, benzene is adsorbed in a tilted geometry.…”

Influence of Acid Modification on Selective Phenol Hydrogenation Over Pd/Activated Carbon Catalysts

“…Benzene and hydrogen desorption occurred in TPD of benzene adsorbed Pd. Benzene dehydrogenation in thermal desorption could take place at irreversible benzene coverage over Pd/C [30][31][32]. The strong interaction of Pd and the surface p sites of C-A and C-AN was previously shown to lead to modification of the chemical properties of Pd [33].…”

Tailoring specific adsorption sites by alloying: adsorption of unsaturated organic molecules on alloy surfaces

“…As on the Pt(111) surface the adsorption of benzene on Pd(111) is only partially reversible [33,63,64]. Coverage dependent TPD measurements show a broad peak that extends from 500 K at low coverage to 390 K at high coverage.…”