# Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule

https://mdr.nims.go.jp/datasets/b853a986-2618-4875-b225-f165fb68e98b

## File

- [nanomaterials14(2024)01775.pdf](https://mdr.nims.go.jp/filesets/91f490ef-b2ca-4015-a114-03fb66fbc969/download) ([Detail](https://mdr.nims.go.jp/filesets/91f490ef-b2ca-4015-a114-03fb66fbc969.md))

## Id

b853a986-2618-4875-b225-f165fb68e98b

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-29T01:43:58.133374Z

## Updated at

2024-11-30T07:30:41.630324Z

## Published at

2024-11-30T07:30:41.925256Z

## Doi



## First published url

https://doi.org/10.3390/nano14221775

## Date published

2024-11-05

## Recorded date published



## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation
    of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
  title_type: original
  lang: en

## Description

- description: "Methane photolysis is a very important initiation reaction from the
    perspective of hydrogen production for alternative energy applications. In our
    recent work, we demonstrated using our recently developed novel method, non-adiabatic
    excited-state time-dependent \U0001D43A\U0001D44A (TD\U0001D43A\U0001D44A) molecular
    dynamics (MD), how the decomposition reaction of methane into a methyl radical
    and a hydrogen atom was captured accurately via the time-tracing of all quasiparticle
    levels. However, this process requires a large amount of photoabsorption energy
    (PAE ∼10.2 eV). Moreover, only one hydrogen atom is produced via a single photon
    absorption. Transition metal atoms can be used as agents for photochemical reactions,
    to reduce this optical gap and facilitate an easier pathway for hydrogen production.
    Here, we explore the photolysis of methane in the presence of a Ni atom by employing
    TD\U0001D43A\U0001D44A-MD. We show two possibilities for hydrogen-atom ejection
    with respect to the location of the Ni atom, towards the Ni side or away from
    it. We demonstrate that only the H ejection away from the Ni side facilitates
    the formation of a hydrogen molecule with the quasiparticle level corresponding
    to it having an energy close to the negative ionization potential of an isolated
    H_2 molecule. This is achieved at a PAE of 8.4 eV which is lower compared to that
    of pristine methane. The results obtained in this work are an encouraging step
    towards transition metal-mediated hydrogen production via photolysis of hydrocarbons."
  description_type: abstract
  lang: und

## Creator

- name: Aaditya Manjanath
  role: author
  orcid: https://orcid.org/0000-0003-2223-5954
  organization: National Institute for Materials Science
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Yoshiyuki Kawazoe
  role: author
- name: Kaoru Ohno
  role: author

## Contact agent



## Publisher

organization: MDPI AG

## Managing organization



## Keyword

- subject: Ni atom
  schema: not_defined
- subject: quasiparticle
  schema: not_defined
- subject: Koopmans’ theorem
  schema: not_defined
- subject: GW approximation
  schema: not_defined
- subject: CH4
  schema: not_defined
- subject: photochemistry
  schema: not_defined
- subject: surface hopping
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Nanomaterials
  issn: '20794991'
  start_page: 1775
  end_page: 1775
  article_number: '1775'

## Conference



## Related item



## Funding

- identifier: 21H01607
  funder_name: Japan Society for the Promotion of Science (JSPS) KAKENHI
- identifier: 23K21094
  funder_name: Japan Society for the Promotion of Science (JSPS) KAKENHI
- identifier: 24K01149
  funder_name: Japan Society for the Promotion of Science (JSPS) KAKENHI
- identifier: 21H01877
  funder_name: Japan Society for the Promotion of Science (JSPS) KAKENHI
- identifier: FA2386-22-1-4024
  funder_name: Asian Office of Aerospace Research and Development

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## Fileset

- id: 91f490ef-b2ca-4015-a114-03fb66fbc969
  filename: nanomaterials14(2024)01775.pdf
  content_type: application/pdf
  size: 2761849
  md5: 70f42f2e5df28eb004dee54362b15f6d

## Thumbnail

fileset_id: 91f490ef-b2ca-4015-a114-03fb66fbc969
filename: nanomaterials14(2024)01775.pdf