Full Quantum dynamics study for H atom scattering from graphene

Lei Shi; Markus Schröder; Hans-Dieter Meyer; Daniel Peláez; Alec M. Wodtke; Kai Golibrzuch; Anna-Maria Schönemann; Alexander Kandratsenka; Fabien Gatti

doi:10.1021/acs.jpca.4c06712

Paper details

Research paper

Computational MDTheoreticalOther Computational

Full Quantum dynamics study for H atom scattering from graphene

Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez et al.

arXiv preprint·2024·10.1021/acs.jpca.4c06712·arXiv:2410.07246

Samples

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

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

8 properties

SimulatedCStudied MaterialHReactant Species

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

8 properties

SimulatedCStudied MaterialHReactant Species

Materials

graphene

Studied Material

studied material

H atom

Reactant Species

Also known as

hydrogen atom

reactant species

Why these are connected

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

Full Quantum dynamics study for H atom scattering from graphene | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Sticking Probability	H atom	0.1%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	20%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	0.9%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	32%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	45%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	4.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	56%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	0.2%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	29%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	1.6%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	39%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	56.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	5.1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	67.2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—

Properties

Type	Label	Value	Material	Sample	Source
Sticking Probability	H atom	0.1%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	20%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	0.9%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	32%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	45%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	4.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	56%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	0.2%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	29%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	1.6%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	39%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	56.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	5.1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	67.2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—

Properties

Type	Label	Value	Material	Sample	Source
Sticking Probability	H atom	0.1%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	20%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	0.9%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	32%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	45%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	4.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	56%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	0.2%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	29%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	1.6%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	39%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	56.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	5.1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	67.2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—

Properties

Type	Label	Value	Material	Sample	Source
Sticking Probability	H atom	0.1%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	20%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	0.9%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	32%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	45%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	4.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	56%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	0.2%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	29%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	1.6%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	D atom	39%	C H	Reduced-dimensional graphene + H-atom scattering model with	—
Sticking Probability	H atom	2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	H atom	56.3%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	5.1%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—
Sticking Probability	D atom	67.2%	C H	Full-dimensional graphene + H-atom scattering model with 75D	—

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Full Quantum dynamics study for H atom scattering from graphene

Samples

Reduced-dimensional graphene + H-atom scattering model with 15D dynamics; graphene represented by 24 carbon atoms with only selected normal modes active in the reduced model.

Full-dimensional graphene + H-atom scattering model with 75D dynamics; all graphene carbon atoms are mobile and the H atom is treated with plane-wave in-plane coordinates.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations