A first-principles examination of conducting monolayer 1T′-MX2 (M = Mo, W; X = S, Se, Te): promising catalysts for hydrogen evolution reaction and its enhancement by strain

Literature Information

Publication Date 2015-07-16
DOI 10.1039/C5CP03799A
Impact Factor 3.676
Authors

Shi-Hsin Lin, Jer-Lai Kuo


View Original

Abstract

We investigated the application of 1T′-MX2 (M = Mo, W; X = S, Se, Te) 2D materials as hydrogen evolution reaction (HER) catalysts using density functional theory. Our results show that 1T′-MX2 have lower energies and are dynamically more stable than their 1T counterparts, therefore likely more relevant to previous experimental findings and applications. We found that sulfides are better catalysts, followed by selenides and tellurides. Specifically, 1T′-MoS2 and WS2 are the best HER catalysts among MX2. We proposed a mechanism, rather than the metallicity surmised previously, based on the calculated density of states. On the other hand, the effectively stretched (compressed) X site on the 1T′ 2 × 1 reconstruction from 1T is shown to be more (less) active for the HER. We further exploited the application of external strain to tune and boost the HER performance. Our findings are of significance in the elucidation of previous experimental studies and exploration of potential materials for clean energy applications.

Related Literature

A continuous-flow approach for the multi-gram scale synthesis of C2-alkyl- or β-amino functionalized 1,3-dicarbonyl derivatives and ondansetron drug using 1,3-dicarbonyls

Nirmala Mohanta, Krishna Nair, Dasharath Vishambar Sutar, Boopathy Gnanaprakasam

2020-06-19 Paper

DOI: 10.1039/D0RE00171F

Supramolecular micelles with dual temperature and redox responses for multi-controlled drug release

Hui Zou, Wen Guo, Tianxiang Shen

2013-02-27 Communication

DOI: 10.1039/C3PY00211J

Continuous production of iron oxide nanoparticles via fast and economical high temperature synthesis

Maximilian O. Besenhard, Alec P. LaGrow, Simone Famiani, Martina Pucciarelli, Paola Lettieri, Asterios Gavriilidis

2020-07-06 Paper

DOI: 10.1039/D0RE00078G

Inorganic nanoparticle synthesis in flow reactors – applications and future directions

Olga Długosz, Marcin Banach

2020-08-06 Review Article

DOI: 10.1039/D0RE00188K

Catalytic Y-tailed amphiphilic homopolymers – aqueous nanoreactors for high activity, low loading SCS pincer catalysts

Joseph P. Patterson, Pepa Cotanda, Elizabeth G. Kelley, Adam O. Moughton, Annhelen Lu, Thomas H. Epps, III, Rachel K. O'Reilly

2013-01-28 Paper

DOI: 10.1039/C3PY21137A

Metal-free click approach for facile production of main chain poly(bile acid)s

Tian Tian, Wei Zhu, Jiecheng Cui, Yong Ju, Guangtao Li

2013-03-05 Paper

DOI: 10.1039/C3PY00180F

Polymerization behaviors and polymer branching structures in ATRP of monovinyl and divinyl monomers

Hongjun Yang, Xiaoqiang Xue, Bibiao Jiang, Jianhai Chen, Yang Yang, Hongting Pu, Yun Liu, Dongliang Zhang, Lizhi Kong, Guangqun Zhai

2013-04-03 Paper

DOI: 10.1039/C3PY00338H

You might also like

Compound Q&A

What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?

1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...

1250113-83-71-(2,4,6-Trifluoroph...
Compound Q&A

Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?

1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...

919111-34-51-(2,4-Dimethoxybenz...
Compound Q&A

What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?

(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...

51419-51-3(7S,15R)-6β,15-Diace...
Compound Q&A

What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?

The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...

3618-04-0rac-ethyl (1r,4r)-4-...
Compound Q&A

What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?

The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...

175135-62-32-(2,4-Difluoropheno...
Compound Q&A

What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?

The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...

157-03-96-Diazo-5-oxo-L-norl...
Compound Q&A

What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?

When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...

173308-19-52-Aminoethyl-mono-am...
Compound Q&A

How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?

5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...

178488-37-45-Methylimidazo[1,2-...
Compound Q&A

Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?

There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...

4396-13-82,4,6-Trihydroxyisop...
Compound Q&A

What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?

(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...

179461-52-0(2Z)-3-(5-Fluoro-1H-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.