Structural, energetic, and electronic properties of hydrogenated titanium clusters
T J Dhilip Kumar1, P Tarakeshwar, N Balakrishnan
1Department of Chemistry, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154, USA.
Hydrogen adsorption on titanium clusters creates stable structures with multicenter bonds. Higher hydrogen loading increases stability but alters chemisorption and desorption energies, impacting hydrogen storage applications.
Area of Science:
- Materials Science
- Chemistry
- Nanotechnology
Background:
- Hydrogen adsorption on metal clusters is crucial for catalysis and storage.
- Understanding electronic structure changes with hydrogen loading is key for nanocatalysis.
Purpose of the Study:
- Investigate structural, energetic, and electronic properties of Ti13 clusters with varying hydrogen adsorption.
- Analyze the impact of hydrogen saturation on Ti13 and Ti55 clusters.
Main Methods:
- Theoretical investigation of icosahedral Ti13 and Ti55 clusters.
- Analysis of structural, energetic, and electronic properties under hydrogen loading.
Main Results:
- Ti13H20 and Ti13H30 clusters exhibit exceptional stability due to multicenter hydrogen bonds.
- Chemisorption and desorption energies differ based on hydrogen binding sites (faces vs. edges).
- Increased hydrogen adsorption leads to Ti-Ti bond elongation and enhanced electrostatic interactions via subsurface Ti atoms.
Conclusions:
- Hydrogen-saturated titanium clusters offer insights into hydrogen adsorption/desorption mechanisms.
- Findings are relevant for designing materials for hydrogen storage and catalysis.
- The study highlights the role of cluster size and hydrogen loading on material properties.
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