Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4917259 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Crystalline CoP@ Amorphous WP Coaxial Nanowire Arrays as Bifunctional Electrocatalyst for Water Splitting.
Small
March 2025
Xi'an Engineering Research Center of Environmental Nanocomposites, Shaanxi University of Science and Technology & Xi'an Frontier Materials Technology Co., LTD, Xi'an, 710116, China.
The crystalline CoP@ amorphous WP core-shell nanowire arrays are oriented grown on the Ni foam (CoP@WP/NF). The amorphous WP shell provides more active sites, and the interface charge coupling accelerates the kinetic of the catalytic reaction, making the CoP@WP/NF catalysts excellent activity. In acidic, only 13 and 97 mV overpotentials are needed to reach 10 mA cm and 100 mA cm, respectively, which are the lowest overpotentials among all reported Transition metal phosphide (TMP) catalysts, of course, much lower than that of the Pt/C catalyst (31 mV at 10 mA cm, 120 mV at 100 mA cm).
View Article and Find Full Text PDFcontributes to cold tolerance through dual regulation of soluble sugar accumulation and reactive oxygen species scavenging in .
Hortic Res
April 2025
Key Laboratory of Plant Germplasm Enhancement and Specialty Agriculture, Wuhan Botanical Garden, Chinese Academy of Sciences, No. 201, Jiufeng 1st Road, Donghu New Technology Development Zone, Wuhan 430074, China.
Although the significance of some plant WRKYs in response to cold stress have been identified, the molecular mechanisms of most WRKYs remain unclear in grapevine. In this study, we demonstrate that cold-induced expression of in executes a beneficial role in enhancing resistance by the regulating starch decomposition. VaWRKY65 was identified as an upstream transcriptional activator of through yeast one-hybrid library screening and validated to directly interact with the W-box region inside the promoter.
View Article and Find Full Text PDFFunctional analysis and interaction networks of Rboh in poplar under abiotic stress.
Front Plant Sci
February 2025
Key Laboratory for Forest Resource Conservation and Utilization in the Southwest Mountains of China (Ministry of Education), College of Forestry, Southwest Forestry University, Kunming, China.
Introduction: Plant respiratory burst oxidase homologs (Rbohs) are essential in the generation of reactive oxygen species (ROS) and play critical roles in plant stress responses. Despite their importance, Rbohs in poplar species remain under-explored, especially in terms of their characteristics and functional diversity across different species within the same genus.
Methods: In this study, we employed bioinformatics methods to identify 62 Rboh genes across five poplar species.
Mitochondria-associated non-coding RNAs and their impact on drug resistance.
Front Pharmacol
February 2025
Department of Core Facility, The First Hospital of Jilin University, Changchun, Jilin, China.
Drug resistance is a prevalent challenge in clinical disease treatment, often leading to disease relapse and poor prognosis. Therefore, it is crucial to gain a deeper understanding of the molecular mechanisms underlying drug resistance and to develop targeted strategies for its effective prevention and management. Mitochondria, as vital energy-producing organelles within cells, have been recognized as key regulators of drug sensitivity.
View Article and Find Full Text PDFBioactivated scaffolds promote angiogenesis and lymphangiogenesis for dermal regeneration in vivo.
J Tissue Eng
March 2025
Division of Hand, Plastic and Aesthetic Surgery, LMU University Hospital, LMU Munich, Munich, Germany.
Chronic wounds represent an unresolved medical challenge with significant impact for patients' quality of life and global healthcare. Diverse in origin, ischemic-hypoxic and inflammatory conditions play central roles as pathological features that impede proper tissue regeneration. In this study, we propose an innovative approach to address this challenge.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!