Mechanical Force-Driven Charge Redistribution for Hydrogen Release at Ambient Conditions in Transition Metal-Intercalated Bilayer Graphene

Jongdeok Kim; Vikram Mahamiya; Massimiliano Di Ventra; Hoonkyung Lee

doi:10.48550/arxiv.2508.09501

Paper details

Research paper

Computational DFTTheoretical

Mechanical Force-Driven Charge Redistribution for Hydrogen Release at Ambient Conditions in Transition Metal-Intercalated Bilayer Graphene

Jongdeok Kim, Vikram Mahamiya, Massimiliano Di Ventra, Hoonkyung Lee

2025·10.48550/arxiv.2508.09501·arXiv:2508.09501

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Monolayer graphene functionalized with a Sc atom and adsorbed H₂ molecules.

1 property

Simulated Supercell DftCStudied MaterialScStudied MaterialH₂Adsorbate Species

Monolayer graphene functionalized with a Ti atom and adsorbed H₂ molecules.

1 property

Simulated Supercell DftCStudied MaterialTiStudied MaterialH₂Adsorbate Species

Monolayer graphene functionalized with a V atom and adsorbed H₂ molecules.

1 property

Simulated Supercell DftCStudied MaterialVStudied MaterialH₂Adsorbate Species

Sc-intercalated bilayer graphene with adsorbed H₂ molecules at variable interlayer spacing.

2 properties

Simulated Supercell DftCStudied MaterialScStudied MaterialH₂Adsorbate Species

Ti-intercalated bilayer graphene with adsorbed H₂ molecules at variable interlayer spacing.

3 properties

Simulated Supercell DftCStudied MaterialTiStudied MaterialH₂Adsorbate Species

V-intercalated bilayer graphene with adsorbed H₂ molecules at variable interlayer spacing.

2 properties

Simulated Supercell DftCStudied MaterialVStudied MaterialH₂Adsorbate Species

Materials

graphene

Studied Material

Also known as

monolayer graphenebilayer grapheneBLGMLG

studied material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Mechanical Force-Driven Charge Redistribution for Hydrogen Release at Ambient Conditions in Transition Metal-Intercalated Bilayer Graphene | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Adsorption Energy	maximum H₂ binding energy	0.54eV	Sc C H₂	Monolayer graphene functionalized with a Sc atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.76eV	Ti C H₂	Monolayer graphene functionalized with a Ti atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.91eV	V C H₂	Monolayer graphene functionalized with a V atom and adsorbed	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.52eV	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.68eV	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.7eV	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Critical Interlayer Distance	complete hydrogen desorption threshold	4.7angstrom	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.3angstrom	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.1angstrom	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Charge Transfer	charge transferred from Ti valence shells to graphene layers	1.5e	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—

Properties

Type	Label	Value	Material	Sample	Source
Adsorption Energy	maximum H₂ binding energy	0.54eV	Sc C H₂	Monolayer graphene functionalized with a Sc atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.76eV	Ti C H₂	Monolayer graphene functionalized with a Ti atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.91eV	V C H₂	Monolayer graphene functionalized with a V atom and adsorbed	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.52eV	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.68eV	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.7eV	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Critical Interlayer Distance	complete hydrogen desorption threshold	4.7angstrom	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.3angstrom	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.1angstrom	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Charge Transfer	charge transferred from Ti valence shells to graphene layers	1.5e	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—

Properties

Type	Label	Value	Material	Sample	Source
Adsorption Energy	maximum H₂ binding energy	0.54eV	Sc C H₂	Monolayer graphene functionalized with a Sc atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.76eV	Ti C H₂	Monolayer graphene functionalized with a Ti atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.91eV	V C H₂	Monolayer graphene functionalized with a V atom and adsorbed	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.52eV	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.68eV	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.7eV	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Critical Interlayer Distance	complete hydrogen desorption threshold	4.7angstrom	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.3angstrom	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.1angstrom	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Charge Transfer	charge transferred from Ti valence shells to graphene layers	1.5e	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—

Properties

Type	Label	Value	Material	Sample	Source
Adsorption Energy	maximum H₂ binding energy	0.54eV	Sc C H₂	Monolayer graphene functionalized with a Sc atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.76eV	Ti C H₂	Monolayer graphene functionalized with a Ti atom and adsorbe	—
Adsorption Energy	maximum H₂ binding energy	0.91eV	V C H₂	Monolayer graphene functionalized with a V atom and adsorbed	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.52eV	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.68eV	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Adsorption Energy	maximum H₂ binding energy at d > 6 Å	0.7eV	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Critical Interlayer Distance	complete hydrogen desorption threshold	4.7angstrom	Sc C H₂	Sc-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.3angstrom	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—
Critical Interlayer Distance	complete hydrogen desorption threshold	5.1angstrom	V C H₂	V-intercalated bilayer graphene with adsorbed H₂ molecules a	—
Charge Transfer	charge transferred from Ti valence shells to graphene layers	1.5e	Ti C H₂	Ti-intercalated bilayer graphene with adsorbed H₂ molecules	—