First-principles investigation of the hydrogen evolution reaction on different surfaces of pyrites MnS2, FeS2, CoS2, NiS2
Literature Information
Ming-Hsiu Wu, Wan-Jou Chou, Jian-Syun Huang, Darwin Barayang Putungan, Shi-Hsin Lin
We theoretically investigated hydrogen evolution reaction (HER) on the XRD observed (100), (110), (111), and (210) surfaces of pyrite structure CoS2. The random structure searching method was employed in this work to thoroughly and less-biasedly identify the active sites for each considered surface. We calculated the free energy of hydrogen adsorption, and found that (110) and (210) surfaces are more active than the conventionally assumed (100) facet. While the lowest energy active site on the (100) and (210) surfaces is the five-coordinated transition metal site that is commonly seen in other HER catalysts, the lowest energy active site on the (110) surface is the two-coordinated S site, which is a S tetrahedron with two corners missing. Besides those lowest energy active sites, both (110) and (210) have more than one species of active site on the surface, including not fully coordinated transition metals and sulfur. We further explored the reaction for MnS2, FeS2, and NiS2, and analyzed the density of states. Our results showed both CoS2 and NiS2 (110) and (210) surfaces are catalytically reactive for HER.
Related Literature
Influence of chemical substitution and electronic effects on the triplet state kinetics of xanthene dyes
DOI: 10.1039/A900853E
Mesoscopic hydrodynamics of diphasic Lattice Bhatnagar Gross Krook fluid interfaces
DOI: 10.1039/A809793C
Fragile arrangements of self-organized J aggregates of pseudoisocyanine dye at a glass/solution interface
DOI: 10.1039/A904858H
Mixed micelles of n-alkyltrimethylammonium bromides: influence of alkyl chain length
DOI: 10.1039/A903532J
You might also like
What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?
3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...
Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?
Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...
What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?
Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...
How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?
2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...
How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?
This compound should be stored in a cool, dry place away from direct sunlight an...
What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?
L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...
Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?
6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...
What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?
1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...
What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?
4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...
How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?
Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...
Source Journal
Physical Chemistry Chemical Physics

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.











![(3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure (3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/500/500789-04-8-20dd.webp)
![(1R,3S,5R)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carboxylic acid structure (1R,3S,5R)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carboxylic acid structure](https://static.chemtradehub.com/structs/197/197142-34-0-6a44.webp)

![(1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure](https://static.chemtradehub.com/structs/817/81720-07-2-4ffd.webp)