Magnetism and electronic phase transitions in monoclinic transition metal dichalcogenides with transition metal atoms embedded

2016 ◽  
Vol 120 (6) ◽  
pp. 064305 ◽  
Author(s):  
Xianqing Lin ◽  
Jun Ni
Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3173
Author(s):  
Weiwei Liu ◽  
Youchao Kong ◽  
Bo Wang ◽  
Xiaoshuang Li ◽  
Pengfei Liu ◽  
...  

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.


Author(s):  
Rinky Sha ◽  
Palash Chandra Maity ◽  
Umamaheswari Rajaji ◽  
Ting-Yu Liu ◽  
Tarun Kanti Bhattacharyya

Abstract Molybdenum diselenide (MoSe2), an in-organic analog of graphene, is considered a rising star in the family of transition-metal dichalcogenides (TMDs) because of its stable covalent Mo–Se bond, good catalytic properties, huge specific surface area, higher electrical, multivalent oxidation states of transition metal ions, and its ability to be intercalated with suitably-sized metal atoms or organic molecules to modify their physical properties with a distinguishing layered structure. It is being projected as the next-generation 2D layered nano-material for many energy storage-conversion applications. This review covers the properties, functionalization of MoSe2, and their applications in supercapacitors, discussing the current developments of MoSe2 and its nano-composites-based supercapacitors, providing emphasis to the capacitive performances which comprise of specific capacitance/ capacity, cyclic lifespan, energy density, power density, rate capability, and their practicality in the real environments. Fundamental charge-storage mechanisms are also discussed to provide better insight into how MoSe2 is ascribed to each supercapacitor. Wherever applicable, limitations of the existing approaches and future outlook are also described.


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