Non-Adiabatic Excited-State Time-Dependent <i>GW</i> (TD<i>GW</i>) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule

Non-Adiabatic Excited-State Time-Dependent <i>GW</i> (TD<i>GW</i>) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule

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 <inline-formula><math xmlns=&...

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Bibliographic Details
Main Authors: Aaditya Manjanath, Ryoji Sahara, Yoshiyuki Kawazoe, Kaoru Ohno
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Nanomaterials
Subjects:
quasiparticle
Koopmans’ theorem
TDDFT
GW approximation
Ni atom
CH<sub>4</sub>
Online Access:https://www.mdpi.com/2079-4991/14/22/1775
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