A first principle study of adsorption and dissociation of H2 molecule on MoS2 and Ni-promoted MoS2 surfaces
Wahyu Aji Eko Prabowo (1,*), Subagjo (2), Nugraha (3,4), T. Sutojo (1), Muhamad Akrom (1), Supriadi Rustad (1), and Hermawan Kresno Dipojono (3,4)
(1) Informatics Engineering Department, Faculty of Computer Science, Universitas Dian Nuswantoro Semarang, 50131, Indonesia
(2) Catalysis and Reaction Engineering, Faculty of Industrial Technology, Institut Teknologi Bandung, Bandung, 40132, Indonesia
(3)Engineering Physics Department, Faculty of Industrial Technology, Institut Teknologi Bandung, Bandung, 40132, Indonesia
(4)Research Center for Nanoscience and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, Indonesia
(*) Corresponding author: prabowo[at]dsn.dinus.ac.id
Abstract
Molybdenum disulfide (MoS2) and nickel promoted MoS2 are increasingly used as catalyst in hydrotreating process, which involve adsorption, dissociation and formation of molecular hydrogen. This study aims at investigating the adsorption, dissociation and formation of hydrogen molecular over MoS2 and Ni promoted MoS2 (NiMoS) surface by using first-principles density functional theory (DFT). By using CI-NEB method, the activation energies of H2 dissociation and H2 formation are calculated. The most stable adsorption site is found in MoS2 surface. From the evaluation of H–H formation energy barrier on catalyst surface, NiMoS shows better reactivity than MoS2.
Keywords: Hydrogen, adsorption, dissociation, MoS2, NiMoS, density functional study
Topic: Theoretical and Analysis in Materials