Farhad Keivanimehr1, Sajjad Habibzadeh2,3, Alireza Baghban1, Amin Esmaeili4, Ahmad Mohaddespour5, Amin Hamed Mashhadzadeh6, Mohammad Reza Ganjali6, Mohammad Reza Saeb6, Vanessa Fierro7, Alain Celzard7. 1. Surface Reaction and Advanced Energy Materials Laboratory, Chemical Engineering Department, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran. 2. Surface Reaction and Advanced Energy Materials Laboratory, Chemical Engineering Department, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran. Sajjad.habibzadeh@mail.mcgill.ca. 3. Department of Chemical Engineering, McGill University, 3610 University Street, Montreal, QC, H3A 0C5, Canada. Sajjad.habibzadeh@mail.mcgill.ca. 4. Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic - Qatar, Doha, Qatar. 5. College of Engineering and Technology, American University of Middle East, Egaila, Kuwait. 6. Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, P.O. Box: 14155-6455, Tehran, Iran. 7. CNRS, IJL, Université de Lorraine, 88000, Épinal, France.
Abstract
Molybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.
Molybdenum disulfide (n class="Chemical">MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.
Authors: Berit Hinnemann; Poul Georg Moses; Jacob Bonde; Kristina P Jørgensen; Jane H Nielsen; Sebastian Horch; Ib Chorkendorff; Jens K Nørskov Journal: J Am Chem Soc Date: 2005-04-20 Impact factor: 15.419