Band gap and conductivity evaluation of carbon nanotube with hematite for green ammonia synthesis

• Main Authors: Rehman, Z.U., Yahya, N., Shafie, A., Soleimani, H., Alqasim, B.H., Irfan, M., Qureshi, S.
• Format: Conference or Workshop Item
• Published: American Institute of Physics Inc. 2016
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85006062790&doi=10.1063%2f1.4968097&partnerID=40&md5=fa9c4d752029b11f79800343742cef75; http://eprints.utp.edu.my/30589/
• Institution: Universiti Teknologi Petronas

To understand the change in number of electrons, band gap and total energy in the catalyst simulation was performed using Cambridge Serial Total Energy Package (CASTEP). Two catalyst were taken into consideration namely carbon nanotubes (CNTs) and hematite adjacent with CNTs. The simulation based st...