High Coverage Carbon Monoxide Adsorption on a ZnAl2O4 Surface: A DFT Study DOI
Chunyan Sun, Lihong Cheng, Runping Ye

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 7, 2025

ZnAl2O4 spinel is widely used as a support in various reactions due to its thermal stability. Investigating the interaction between CO and essential for understanding surface reaction mechanisms. In present work, density functional theory (DFT) ab initio atomistic thermodynamics were employed investigate adsorption of on perfect O-defective surfaces at varying coverages. The results reveal formation C* species subsequent aggregation can be hindered by concentration oxygen vacancy (Ovac) low Notably, high coverages, carbon deposition (CD) occurs surfaces. ΔμCO regulated below threshold based Ovac concentrations control coverage thereby suppress CD. At 523 K, partial pressures should maintained 100, 10-3, 10-6 atm with 0, 12.5, 25, 37.5%, respectively, prevent CD surface. DFT-simulated IR spectra show that significantly affects peak types shifts, causing red shifts vibrational frequencies linearly adsorbed CO. These findings provide guidance synthesizing enhance catalyst efficiency durability while mitigating

Language: Английский

Insight into the effect of d-orbital electron rearrangements induced by Zr–H interactions: first-principles calculations DOI

Tuman Zhang,

Jianxu Ding, Yangyang Jiang

et al.

Journal of Materials Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The study elucidates the differences in hydrogen adsorption mechanisms between zirconium and hydride from perspective of orbital bonding, offering a theoretical basis for understanding embrittlement.

Language: Английский

Citations

0
High Coverage Carbon Monoxide Adsorption on a ZnAl2O4 Surface: A DFT Study DOI
Chunyan Sun, Lihong Cheng, Runping Ye

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 7, 2025

ZnAl2O4 spinel is widely used as a support in various reactions due to its thermal stability. Investigating the interaction between CO and essential for understanding surface reaction mechanisms. In present work, density functional theory (DFT) ab initio atomistic thermodynamics were employed investigate adsorption of on perfect O-defective surfaces at varying coverages. The results reveal formation C* species subsequent aggregation can be hindered by concentration oxygen vacancy (Ovac) low Notably, high coverages, carbon deposition (CD) occurs surfaces. ΔμCO regulated below threshold based Ovac concentrations control coverage thereby suppress CD. At 523 K, partial pressures should maintained 100, 10-3, 10-6 atm with 0, 12.5, 25, 37.5%, respectively, prevent CD surface. DFT-simulated IR spectra show that significantly affects peak types shifts, causing red shifts vibrational frequencies linearly adsorbed CO. These findings provide guidance synthesizing enhance catalyst efficiency durability while mitigating

Language: Английский

Citations

0