A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries.

Onwudinanti, Chidozie; Pols, Mike; Brocks, Geert; Koelman, Vianney; van Duin, Adri C T; Morgan, Thomas; Tao, Shuxia.

Afiliação

Onwudinanti C; Dutch Institute for Fundamental Energy Research, P. O. Box 6336, 5600 HH Eindhoven, The Netherlands.
Pols M; Materials Simulation and Modelling, Department of Applied Physics and Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.
Brocks G; Center for Computational Energy Research, P. O. Box 6336, 5600 HH Eindhoven, The Netherlands.
Koelman V; Materials Simulation and Modelling, Department of Applied Physics and Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.
van Duin ACT; Materials Simulation and Modelling, Department of Applied Physics and Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.
Morgan T; Center for Computational Energy Research, P. O. Box 6336, 5600 HH Eindhoven, The Netherlands.
Tao S; Computational Materials Science, Faculty of Science and Technology, MESA+ Institute for Nanotechnology, University of Twente, P. O. Box 217, 7500 AE Enschede, The Netherlands.

J Phys Chem C Nanomater Interfaces ; 126(13): 5950-5959, 2022 Apr 07.

Article em En | MEDLINE | ID: mdl-35422891

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article