The structural properties, formation energy, adsorption energy, and electronic properties of vacancy graphene are studied by first-principles analysis. We found that the formation energy and adsorption energy of double vacancy graphene (DVG-4) are the largest. A single defect in DVG-4 can adsorb at least nine hydrogen molecules, and compared with Ti modified single vacancy graphene (SVG-Ti), the adsorption capacity is increased by 80%. When DVG-4 adsorbs the second, third, and fourth hydrogen molecules, the adsorption energy is greater than 0.7 eV, which is not conducive to the release. Density of state (DOS) and electron density difference (EDIFF) results reveal that charge transfer occurs among hydrogen molecules, Ti atoms, and DVG-4, decreasing the hydrogen adsorption capacity of DVG-4 by 33%. DVG - 4 has the potential to become an excellent hydrogen storage material.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697575 | PMC |
| http://dx.doi.org/10.1039/d1ra00214g | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Revealing Crucial Influences of Boron Support on Regulating Geometric and Electronic Structures of 3D Catalyst for Hydrogen Evolution and Oxygen Reduction Reactions.
Nano Lett
January 2025
Institute of Future Technology, Southwest Jiaotong University, Chengdu 610031, China.
Building insights into the structure-performance relationship of catalysts has been emphasized recently. However, it remains a challenge due to catalysts' various and complex structures, especially the easily overlooked influence of the support material. Here, we reveal the crucial influences of boron introduction on synthesizing 3D carbon nanotube monoliths with embedded multistate Co metals, i.
View Article and Find Full Text PDFEfficient CH oxidation to C1/C2 oxygenates over cluster-dispersing Rh decorated ZSM-5.
RSC Adv
January 2025
Laboratory of Clean Low-Carbon Energy, Department of Thermal Science and Energy Engineering, University of Science and Technology of China Hefei 230023 PR China.
Crafting highly dispersed active metal sites on catalysts is an optimal method for improving the catalytic reactivity and stability, as it would improve atomic utilization efficiency, enhance reactant adsorption and activation ability through unique geometric and electronic properties. In this study, two synthesis methods were employed (ammonia evaporation (AE) and the impregnation method (IM)) to load Rh species onto the ZSM-5 support in order to attain tunable dispersivity, during which a 1.25-fold increase in the total yield of liquid oxygenated products (32 433.
View Article and Find Full Text PDFPolyoxometalate-ionic liquids (POM-ILs) - a new type of ionic liquid additive family for lubricants.
RSC Adv
January 2025
Norwegian Tribology Center, Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU) Trondheim Norway
The focus on energy efficiency to move towards a more sustainable use of resources has intensified efforts to minimize friction and wear in mechanical systems, which account for 23% of the world's energy consumption. In this study, polyoxometalate ionic liquids (POM-ILs) are introduced as environmentally acceptable lubricant additives, for their potential friction-reducing and anti-wear (AW) properties. These compounds, characterized by their complex structures and tunable properties, have been investigated for their tribological performance across base fluids of varying polarities.
View Article and Find Full Text PDFRare Earth Selectivity and Electric Potentials at Mica Interfaces.
ACS Appl Mater Interfaces
January 2025
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Controlling materials' composition and structure to selectively adsorb rare earth elements (REE) is critical for better separations. Understanding how local electric potentials affect REE adsorption and how they can be modified via chemical substitution is of fundamental importance. We present calculated mean inner potentials for muscovite and phlogopite micas in excellent agreement with measured values of +10.
View Article and Find Full Text PDFPhotoenzyme Coupling System: Covalent Organic Frameworks In Situ Production of Hydrogen Peroxide Cascaded with Unspecific Peroxygenase to Achieve C-H Bonds Selective Activation.
ACS Appl Mater Interfaces
January 2025
Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064, P. R. China.
As an efficient, sustainable, and environmentally friendly semiconductor material, covalent organic frameworks (COFs) can generate hydrogen peroxide (HO) by photocatalysis, attracting wide attention in recent years. Herein, the effects of hydroxyl, methoxyl, and vinyl groups of imide-linked two-dimensional (2D) COFs on the photocatalytic production of HO were studied theoretically and experimentally. The introduction of vinyl groups greatly promotes the photogenerated charge separation and migration of COFs, providing more oxygen adsorption sites, stronger proton affinity, and lower intermediate binding energy, which effectively facilitates the rapid conversion of oxygen to HO.
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!