Adsorbate-Induced Adatom Formation on Lithium, Iron, Cobalt, Ruthenium, and Rhenium Surfaces.
Lang XuManos MavrikakisPublished in: JACS Au (2023)
Recent experimental and theoretical studies have demonstrated the reaction-driven metal-metal bond breaking in metal catalytic surfaces even under relatively mild conditions. Here, we construct a density functional theory (DFT) database for the adsorbate-induced adatom formation energy on the close-packed facets of three hexagonal close-packed metals (Co, Ru, and Re) and two body-centered cubic metals (Li and Fe), where the source of the ejected metal atom is either a step edge or a close-packed surface. For Co and Ru, we also considered their metastable face-centered cubic structures. We studied 18 different adsorbates relevant to catalytic processes and predicted noticeably easier adatom formation on Li and Fe compared to the other three metals. The NH 3 - and CO-induced adatom formation on Fe(110) is possible at room temperature, a result relevant to NH 3 synthesis and Fischer-Tropsch synthesis, respectively. There also exist other systems with favorable adsorbate effects for adatom formation relevant to catalytic processes at elevated temperatures (500-700 K). Our results offer insight into the reaction-driven formation of metal clusters, which could play the role of active sites in reactions catalyzed by Li, Fe, Co, Ru, and Re catalysts.
Keyphrases
- room temperature
- density functional theory
- high glucose
- metal organic framework
- diabetic rats
- molecular dynamics
- human health
- ionic liquid
- health risk
- solid state
- emergency department
- drug induced
- oxidative stress
- health risk assessment
- risk assessment
- biofilm formation
- pseudomonas aeruginosa
- gold nanoparticles
- cystic fibrosis
- drinking water
- transition metal
- electronic health record