Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS2Surface

Lesego M. Mohlala; Peter O. Oviroh; Tien Chien Jen; Peter A. Olubambi

doi:10.1109/ICPEA49807.2020.9280131

Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface

Lesego M. Mohlala
, Peter O. Oviroh
, Tien Chien Jen
, Peter A. Olubambi

University of Johannesburg

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The Hydrogen evolution reaction (HER) is an important process during electrocatalytic water splitting for hydrogen energy generation. Two dimensional MoS2 has been considered as a promising alternative to Pt-based catalysts in the hydrogen evolution reaction. However, the highest contribution for the catalytic activity of 2D-MoS2 is from its edge sites, this in turn leaves many in-plane domains useless. In this study, the effect of single and double atom metal (Pt, Ni and Pt-Ni) doping on HER catalytic activity of in-plane atoms was investigated using density functional theory calculations. The Gibbs free energy of adsorbed hydrogen on pristine MoS2 decreased from 1.86eV to -0.08eV in PtNi co-doped MoS2. This demonstrates enhanced catalytic activity of MoS2 due to atomic doping. The enhanced catalytic activity may also be attributed to the observed changes in structural and electronic properties.

Original language	English
Title of host publication	2020 3rd International Conference on Power and Energy Applications, ICPEA 2020
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	29-32
Number of pages	4
ISBN (Electronic)	9781728190297
DOIs	https://doi.org/10.1109/ICPEA49807.2020.9280131
Publication status	Published - 9 Oct 2020
Event	3rd International Conference on Power and Energy Applications, ICPEA 2020 - Virtual, Busan, Korea, Republic of Duration: 9 Oct 2020 → 11 Oct 2020

Publication series

Name	2020 3rd International Conference on Power and Energy Applications, ICPEA 2020

Conference

Conference	3rd International Conference on Power and Energy Applications, ICPEA 2020
Country/Territory	Korea, Republic of
City	Virtual, Busan
Period	9/10/20 → 11/10/20

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

atomic doping
density functional theory
hydrogen evolution reaction
molydenum disulphide
nickel
platinum styling

ASJC Scopus subject areas

Energy Engineering and Power Technology
Renewable Energy, Sustainability and the Environment
Electrical and Electronic Engineering
Control and Optimization

Access to Document

10.1109/ICPEA49807.2020.9280131

Cite this

Mohlala, L. M., Oviroh, P. O., Jen, T. C., & Olubambi, P. A. (2020). Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface. In 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020 (pp. 29-32). Article 9280131 (2020 3rd International Conference on Power and Energy Applications, ICPEA 2020). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ICPEA49807.2020.9280131

Mohlala, Lesego M. ; Oviroh, Peter O. ; Jen, Tien Chien et al. / Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface. 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020. Institute of Electrical and Electronics Engineers Inc., 2020. pp. 29-32 (2020 3rd International Conference on Power and Energy Applications, ICPEA 2020).

@inproceedings{a28beea7085f47bd821e50da14faaad2,

title = "Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS2Surface",

abstract = "The Hydrogen evolution reaction (HER) is an important process during electrocatalytic water splitting for hydrogen energy generation. Two dimensional MoS2 has been considered as a promising alternative to Pt-based catalysts in the hydrogen evolution reaction. However, the highest contribution for the catalytic activity of 2D-MoS2 is from its edge sites, this in turn leaves many in-plane domains useless. In this study, the effect of single and double atom metal (Pt, Ni and Pt-Ni) doping on HER catalytic activity of in-plane atoms was investigated using density functional theory calculations. The Gibbs free energy of adsorbed hydrogen on pristine MoS2 decreased from 1.86eV to -0.08eV in PtNi co-doped MoS2. This demonstrates enhanced catalytic activity of MoS2 due to atomic doping. The enhanced catalytic activity may also be attributed to the observed changes in structural and electronic properties.",

keywords = "atomic doping, density functional theory, hydrogen evolution reaction, molydenum disulphide, nickel, platinum styling",

author = "Mohlala, \{Lesego M.\} and Oviroh, \{Peter O.\} and Jen, \{Tien Chien\} and Olubambi, \{Peter A.\}",

note = "Publisher Copyright: {\textcopyright} 2020 IEEE.; 3rd International Conference on Power and Energy Applications, ICPEA 2020 ; Conference date: 09-10-2020 Through 11-10-2020",

year = "2020",

month = oct,

day = "9",

doi = "10.1109/ICPEA49807.2020.9280131",

language = "English",

series = "2020 3rd International Conference on Power and Energy Applications, ICPEA 2020",

publisher = "Institute of Electrical and Electronics Engineers Inc.",

pages = "29--32",

booktitle = "2020 3rd International Conference on Power and Energy Applications, ICPEA 2020",

address = "United States",

}

Mohlala, LM, Oviroh, PO, Jen, TC & Olubambi, PA 2020, Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface. in 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020., 9280131, 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020, Institute of Electrical and Electronics Engineers Inc., pp. 29-32, 3rd International Conference on Power and Energy Applications, ICPEA 2020, Virtual, Busan, Korea, Republic of, 9/10/20. https://doi.org/10.1109/ICPEA49807.2020.9280131

Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface. / Mohlala, Lesego M.; Oviroh, Peter O.; Jen, Tien Chien et al.
2020 3rd International Conference on Power and Energy Applications, ICPEA 2020. Institute of Electrical and Electronics Engineers Inc., 2020. p. 29-32 9280131 (2020 3rd International Conference on Power and Energy Applications, ICPEA 2020).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS2Surface

AU - Mohlala, Lesego M.

AU - Oviroh, Peter O.

AU - Jen, Tien Chien

AU - Olubambi, Peter A.

PY - 2020/10/9

Y1 - 2020/10/9

N2 - The Hydrogen evolution reaction (HER) is an important process during electrocatalytic water splitting for hydrogen energy generation. Two dimensional MoS2 has been considered as a promising alternative to Pt-based catalysts in the hydrogen evolution reaction. However, the highest contribution for the catalytic activity of 2D-MoS2 is from its edge sites, this in turn leaves many in-plane domains useless. In this study, the effect of single and double atom metal (Pt, Ni and Pt-Ni) doping on HER catalytic activity of in-plane atoms was investigated using density functional theory calculations. The Gibbs free energy of adsorbed hydrogen on pristine MoS2 decreased from 1.86eV to -0.08eV in PtNi co-doped MoS2. This demonstrates enhanced catalytic activity of MoS2 due to atomic doping. The enhanced catalytic activity may also be attributed to the observed changes in structural and electronic properties.

AB - The Hydrogen evolution reaction (HER) is an important process during electrocatalytic water splitting for hydrogen energy generation. Two dimensional MoS2 has been considered as a promising alternative to Pt-based catalysts in the hydrogen evolution reaction. However, the highest contribution for the catalytic activity of 2D-MoS2 is from its edge sites, this in turn leaves many in-plane domains useless. In this study, the effect of single and double atom metal (Pt, Ni and Pt-Ni) doping on HER catalytic activity of in-plane atoms was investigated using density functional theory calculations. The Gibbs free energy of adsorbed hydrogen on pristine MoS2 decreased from 1.86eV to -0.08eV in PtNi co-doped MoS2. This demonstrates enhanced catalytic activity of MoS2 due to atomic doping. The enhanced catalytic activity may also be attributed to the observed changes in structural and electronic properties.

KW - atomic doping

KW - density functional theory

KW - hydrogen evolution reaction

KW - molydenum disulphide

KW - nickel

KW - platinum styling

UR - https://www.scopus.com/pages/publications/85099059307

U2 - 10.1109/ICPEA49807.2020.9280131

DO - 10.1109/ICPEA49807.2020.9280131

M3 - Conference contribution

AN - SCOPUS:85099059307

T3 - 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020

SP - 29

EP - 32

BT - 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020

PB - Institute of Electrical and Electronics Engineers Inc.

T2 - 3rd International Conference on Power and Energy Applications, ICPEA 2020

Y2 - 9 October 2020 through 11 October 2020

ER -

Mohlala LM, Oviroh PO, Jen TC , Olubambi PA. Influence of Single and Double-Atom Metal Doping on the Electrocatalytic Hydrogen Evolution Activity of 2D-MoS₂Surface. In 2020 3rd International Conference on Power and Energy Applications, ICPEA 2020. Institute of Electrical and Electronics Engineers Inc. 2020. p. 29-32. 9280131. (2020 3rd International Conference on Power and Energy Applications, ICPEA 2020). doi: 10.1109/ICPEA49807.2020.9280131