Titanium-Decorated Boron Nitride Nanotubes for Hydrogen Storage: A Multiscale Theoretical Investigation

• المؤلف الرئيسي: Mananghaya, Michael Rivera
• التنسيق: text
• منشور في: Archīum Ateneo 2019
• الموضوعات: Physics
• الوصول للمادة أونلاين: https://archium.ateneo.edu/physics-faculty-pubs/91; https://pubs.rsc.org/en/content/articlelanding/2019/nr/c9nr04578c
• المؤسسة: Ateneo De Manila University

A multiscale computational technique from available quantum mechanical and Molecular Dynamics (MD) codes to user-subroutine computational fluid dynamics (CFD) files was applied to the H2 adsorption of Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects. According to density funct...