H2

dihydrogen · molecular hydrogen, hydrogen gas

Dihydrogen is a stable, colorless, and odorless diatomic gas that serves as the primary molecular form of the element hydrogen.

H
Crystal structure of H2
Ground-state structure · Materials Project
Overview

About dihydrogen

Dihydrogen is the simplest diatomic molecule, consisting of two hydrogen atoms covalently bonded together. It exists as a wide-gap insulating gas under standard conditions and is recognized as a thermodynamically stable phase that sits firmly on the convex hull of chemical stability.

Its significance spans from fundamental physics to large-scale industrial applications. As a highly data-rich material with numerous reported structures, it serves as a critical subject for understanding molecular bonding and high-pressure condensed matter physics.

At a glance

Key Properties

Cross-validated computational properties for dihydrogen, aggregated across 5 databases.

Band Gap

1.52–10.51 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
3 DFT sources

Structures

102
5 databases, 14 space groups
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting H2.

Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Uses

Applications

Where dihydrogen is used.

Hydrogen fuel cellsAmmonia productionHydrocracking in petroleum refiningRocket propellantHydrogenation of fats and oils
Reference

Frequently Asked Questions

Common questions about dihydrogen, answered from cross-validated data.

What is H2?

Dihydrogen is a stable, colorless, and odorless diatomic gas that serves as the primary molecular form of the element hydrogen.

More questions
What is H2 used for?
dihydrogen (H2) is used in hydrogen fuel cells, ammonia production, hydrocracking in petroleum refining, rocket propellant, and hydrogenation of fats and oils.
What is the band gap of H2?
dihydrogen (H2) has a DFT-computed band gap of 1.52–10.51 eV across 102 reported structures.
Is H2 a metal, semiconductor, or insulator?
With a wide band gap up to 10.51 eV it is an insulator / wide-band-gap material.
Is H2 thermodynamically stable?
Yes — dihydrogen (H2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of H2 are known?
102 structures of H2 are reported across 5 databases, spanning 14 distinct space groups.
How is H2 synthesized?
Literature-reported routes for H2 include sol gel (10 procedures documented).
What elements does H2 contain?
dihydrogen (H2) contains H (1 element).
Where does the data for H2 come from?
H2 data is cross-referenced from latticegraph.
Comparison

How It Compares

As the fundamental building block of the periodic table, dihydrogen defines the baseline for molecular stability and electronic insulation in gaseous phases, representing the most basic form of chemical bonding.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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