Possibility of chemisorption for benzene on stepped surface of coinage metals

Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations

“…Drawing parallels with benzene as a thiophene-like structure, earlier research on benzene adsorption onto a Pt (221) step surface reveals that the most stable sites are situated at the step edges. 43…”

“…Drawing parallels with benzene as a thiophene-like structure, earlier research on benzene adsorption onto a Pt (221) step surface reveals that the most stable sites are situated at the step edges. 43 3.1.2 Adsorption of pyridine. Table 2 summarizes the energy and geometrical details of the pyridine molecule on different surfaces.…”

“…Defective surfaces can enhance the interaction of organic molecules, offering potential for efficient gas sensors and sorbent materials. 42,43…”

“…[31][32][33][34] Adsorption on metal surfaces has been extensively studied for its technological relevance in selective adsorption and gas sensing. 35,36 Perfect metallic transition surfaces have been wellresearched, 25,[37][38][39][40][41] but the role of defects (e.g., steps, 42,43 vacancies, 43 adatoms 44 ) in practical applications has been understudied despite their prevalence and superior adsorption compared to flat terraces. Defective surfaces can enhance the interaction of organic molecules, offering potential for efficient gas sensors and sorbent materials.…”

“…Defective surfaces can enhance the interaction of organic molecules, offering potential for efficient gas sensors and sorbent materials. 42,43 Understanding the adsorption of sulfur and nitrogencontaining aromatic molecules on defective metal surfaces at atomic and electronic levels is crucial for designing new sorbents for deep desulfurization and denitrogenation processes. In this study, we investigate the adsorption of thiophene (C 4 H 4 S) and pyridine (C 5 H 5 N) on a stepped Cu(100) surface.…”