Add to ORKGBy using density functional theory and the generalized gradient approximation, we show that Li-decorated cis-polyacetylene meets some of the requirements of an ideal hydrogen storage material. Unlike Ti-doped cis-polyacetylene, Li resists clustering and can reversibly store up to 10.8 wt %hydrogen in molecular form. However, molecular dynamics simulations show that Li can retain hydrogen only at cryogenic temperatures. On the other hand, B-doped cis-polyacetylene can store up to 7.5 wt % hydrogen, but it binds to hydrogen too strongly to be suitable for room temperature applications. The results are compared to those in Ti-doped cis-polyacetylene
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotube...
From first-principles calculations, we predict that a single ethylene molecule can form a stable com...
Hydrogen is an appealing energy carrier for clean energy use. However, storage of hydrogen is still ...
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-prin...
Using density functional theory, we show that Li decorated B doped heterofullerene (Li12C48B12) has ...
In a quest to find optimum materials for efficient storage of clean energy, we have performed first ...
Producción CientíficaWe performed standard and van der Waals-corrected density functional theory ca...
cited By 0The successful realization of extended ‘5-5-8’ line defects in graphene in a controlled wa...
The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemi...
This thesis deals with first-principles calculations based on density functional theory to investiga...
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framewo...
We applied first principle calculation methods to investigate several novel hydrogen storage materia...
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur...
Hydrogen storage and release properties of composites were compared: lithium hydride with conjugated...
Hydrogen storage properties of Li functionalized B2S honeycomb monolayers are studied using density ...
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotube...
From first-principles calculations, we predict that a single ethylene molecule can form a stable com...
Hydrogen is an appealing energy carrier for clean energy use. However, storage of hydrogen is still ...
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-prin...
Using density functional theory, we show that Li decorated B doped heterofullerene (Li12C48B12) has ...
In a quest to find optimum materials for efficient storage of clean energy, we have performed first ...
Producción CientíficaWe performed standard and van der Waals-corrected density functional theory ca...
cited By 0The successful realization of extended ‘5-5-8’ line defects in graphene in a controlled wa...
The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemi...
This thesis deals with first-principles calculations based on density functional theory to investiga...
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framewo...
We applied first principle calculation methods to investigate several novel hydrogen storage materia...
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur...
Hydrogen storage and release properties of composites were compared: lithium hydride with conjugated...
Hydrogen storage properties of Li functionalized B2S honeycomb monolayers are studied using density ...
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotube...
From first-principles calculations, we predict that a single ethylene molecule can form a stable com...
Hydrogen is an appealing energy carrier for clean energy use. However, storage of hydrogen is still ...