Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides

2019 ◽  
Vol 471 ◽  
pp. 545-552 ◽  
Author(s):  
Jeemin Hwang ◽  
Seung Hyo Noh ◽  
Byungchan Han
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Single Atom ◽  
Bifunctional Electrocatalysts ◽  
Metal Dichalcogenides

scholarly journals Deep Learning Enabled Measurements of Single-Atom Defects in 2D Transition Metal Dichalcogenides with Sub-Picometer Precision

2019 ◽  
Vol 25 (S2) ◽  
pp. 172-173
Author(s):  
Chia-Hao Lee ◽  
Chuqiao Shi ◽  
Di Luo ◽  
Abid Khan ◽  
Blanka E. Janicek ◽  
...  
Keyword(s):  
Deep Learning ◽  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Single Atom ◽  
Metal Dichalcogenides

scholarly journals Computational Study of the Curvature-Promoted Anchoring of Transition Metals for Water Splitting

Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3173
Author(s):  
Weiwei Liu ◽  
Youchao Kong ◽  
Bo Wang ◽  
Xiaoshuang Li ◽  
Pengfei Liu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Computational Study ◽  
Transition Metal Dichalcogenides ◽  
Single Atom ◽  
Potential Candidate ◽  
Practical Applications ◽  
Small Areas ◽  
Transition Metal Atoms ◽  
Metal Dichalcogenides

Generating clean and sustainable hydrogen from water splitting processes represent a practical alternative to solve the energy crisis. Ultrathin two-dimensional materials exhibit attractive properties as catalysts for hydrogen production owing to their large surface-to-volume ratios and effective chemisorption sites. However, the catalytically inactive surfaces of the transition metal dichalcogenides (TMD) possess merely small areas of active chemical sites on the edge, thus decreasing their possibilities for practical applications. Here, we propose a new class of out-of-plane deformed TMD (cTMD) monolayer to anchor transition metal atoms for the activation of the inert surface. The calculated adsorption energy of metals (e.g., Pt) on curved MoS2 (cMoS2) can be greatly decreased by 72% via adding external compressions, compared to the basal plane. The enlarged diffusion barrier energy indicates that cMoS2 with an enhanced fixation of metals could be a potential candidate as a single atom catalyst (SAC). We made a well-rounded assessment of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), which are two key processes in water splitting. The optimized Gibbs free energy of 0.02 for HER and low overpotential of 0.40 V for OER can be achieved when the proper compression and supported metals are selected. Our computational results provide inspiration and guidance towards the experimental design of TMD-based SACs.

Activating Transition Metal Dichalcogenides Monolayers as Efficient Electrocatalysts for Oxygen Reduction Reaction via Single Atom Doping

2021 ◽  
Author(s):  
Shufang Tian ◽  
Qing Tang
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Catalytic Properties ◽  
Transition Metal Dichalcogenides ◽  
Reduction Reaction ◽  
Single Atom ◽  
Metal Dichalcogenides

Recent studies in 2D transition-metal-dichalcogenides (TMDs) for electrocatalytic applications have mainly concentrated on MoS2, while the catalytic properties of the majority of TMDs with other metal compositions remain uncovered. This...

Lithium adsorption on 2D transition metal dichalcogenides: towards a descriptor for machine learned materials design

2020 ◽  
Vol 8 (44) ◽  
pp. 23511-23518 ◽  
Author(s):  
Maofeng Dou ◽  
Maria Fyta
Keyword(s):  
Transition Metal ◽  
Adsorption Energy ◽  
Transition Metal Dichalcogenides ◽  
Materials Design ◽  
Single Atom ◽  
P Adsorption ◽  
Metal Dichalcogenides

Adsorption energy: an efficient descriptor for prediction of single-atom adsorption on 2D TMDs.

scholarly journals Tunable Single-Atomic Charge/Spin States of Intercalant Co Ions in a Transition Metal Dichalcogenide

2021 ◽  
Author(s):  
Seongjoon Lim ◽  
Shangke Pan ◽  
Kefeng Wang ◽  
Alexey Ushakov ◽  
Ekaterina Sukhanova ◽  
...  
Keyword(s):  
Transition Metal ◽  
Scanning Probe Microscopy ◽  
Density Functional ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Atomic Charge ◽  
Single Atom ◽  
Transition Metal Dichalcogenide ◽  
Functional Theory ◽  
Metal Dichalcogenides

Abstract Intercalation raises manifold possibilities to manipulate the properties of two-dimensional (2D) materials1, and its impact on local electronic/magnetic properties has drawn much attention with the rise of nano-structured 2D materials2,3. Typically, changing an ionic state in a solid involves a dramatic local change of energy as well as orbital/spin magnetic moment from its ground state. However, the atomic investigation of the charging process of an intercalant ion in 2D material has never been explored while such subject has been studied in artificially deposited atoms on thin insulating 2D layers using scanning probe microscopy4–7. Herein, we demonstrate an atomical manipulation of the charge and spin state of Co ions on a metallic NbS2, obtained by cleaving of Co-intercalated NbS2. Density functional theory investigation of various Co configurations reveals that the charging is possible due to a change in the crystal field at the surface and a significant coupling between NbS2 and intercalants occurs via orbitals of the a1g symmetry. The results can be generalized to numerous other combinations of intercalants and base matrixes, suggesting that intercalated transition metal dichalcogenides can be a new platform to introduce single-atom operation 2D electronics/spintronics.

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