Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session V20: Energy Storage: Hydrogen Production and Storage
2:30 PM–5:30 PM,
Thursday, March 8, 2018
LACC
Room: 308B
Sponsoring
Unit:
GERA
Chair: Rosa Cardenas, Rosa’s affiliation is the University of the Incarnate Word
Abstract ID: BAPS.2018.MAR.V20.5
Abstract: V20.00005 : First-principles Studies on the Stability and Activity of CoS2 Surfaces for Hydrogen Evolution Reaction
3:18 PM–3:30 PM
Presenter:
Yanning Zhang
(Univ of Electronic Sci & Tech)
Authors:
Yanning Zhang
(Univ of Electronic Sci & Tech)
Shengwen Li
(Chengdu Green Energy and Green Manufacturing Technology R&D Center)
Among the many new energies, the hydrogen energy relying on water splitting is a promising alternative energy strategy. Therefore, highly active, low-cost and environment-friendly electrocatalysts for hydrogen evolution reaction (HER), such as transition metal dichalcogenides, are highly desirable and attracting great attention. In this work, we studied the electronic, structural, and energetics of atomic hydrogen on several CoS2 surfaces including stoichiometric and non-stoichiometric (001), (110), (111) and (210) surfaces by using first principles calculations. The free energy of adsorbed H on each structure, ΔGH, was calculated to predict its HER activity. It was found that CoS2(001) is the most stable facet among these surfaces with a lowest surface energy of 0.370 eV Å-2, while (111) has the highest surface energy of 1.034 eV Å-2. The best site of HER is on the S2 site of (111) surface with a lowest ΔGH = -0.057 eV. Detailed analyses show that the anions or S-S dimers have a great influence on HER performance of CoS2 surfaces. For example, a single S-defect on (001) surface significantly improve the HER performance of the outmost S site on surface. Our theoretical results provide useful guidelines for the design of cobalt sulfide compounds for HER catalysts.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.V20.5
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