Replacing fossil fuels with energy sources and carriers that are sustainable, environmentally benign, and affordable is amongst the most pressing challenges for future socio-economic development. To that goal, hydrogen is presumed to be the most promising energy carrier. Electrocatalytic water splitting, if driven by green electricity, would provide hydrogen with minimal CO2 footprint. The viability of water electrolysis still hinges on the availability of durable earth-abundant electrocatalyst materials and the overall process efficiency. This review spans from the fundamentals of electrocatalytically initiated water splitting to the very latest scientific findings from university and institutional research, also covering specifications and special features of the current industrial processes and those processes currently being tested in large-scale applications. Recently developed strategies are described for the optimisation and discovery of active and durable materials for electrodes that ever-increasingly harness first-principles calculations and machine learning. In addition, a technoeconomic analysis of water electrolysis is included that allows an assessment of the extent to which a large-scale implementation of water splitting can help to combat climate change. This review article is intended to cross-pollinate and strengthen efforts from fundamental understanding to technical implementation and to improve the ‘junctions’ between the field's physical chemists, materials scientists and engineers, as well as stimulate much-needed exchange among these groups on challenges encountered in the different domains.

Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments

With the ever-increasing adaption of large-scale energy storage systems and electric devices, the energy storage capability of batteries and supercapacitors has faced increased demand and challenges. The electrodes of these devices have experienced radical change with the introduction of nano-scale materials. As new generation materials, heterostructure materials have attracted increasing attention due to their unique interfaces, robust architectures, and synergistic effects, and thus, the ability to enhance the energy/power outputs as well as the lifespan of batteries. In this review, the recent progress in heterostructure from energy storage fields is summarized. Specifically, the fundamental natures of heterostructures, including charge redistribution, built-in electric field, and associated energy storage mechanisms, are summarized and discussed in detail. Furthermore, various synthesis routes for heterostructures in energy storage fields are roundly reviewed, and their advantages and drawbacks are analyzed. The superiorities and current achievements of heterostructure materials in lithium-ion batteries (LIBs), sodium-ion batteries (SIBs), lithium-sulfur batteries (Li-S batteries), supercapacitors, and other energy storage devices are discussed. Finally, the authors conclude with the current challenges and perspectives of the heterostructure materials for the fields of energy storage.

Emerging of Heterostructure Materials in Energy Storage: A Review.

Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers are investigated by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. It is observed in the TBMD simulations that two single vacancies coalesce into a 5-8-5 double vacancy at the temperature of 3000 K, and it is further reconstructed into a new defect structure, the 555-777 defect, by the Stone-Wales type transformation at higher temperatures. First principles calculations confirm that the 555-777 defect is energetically much more stable than two separated single vacancies, and the energy of the 555-777 defect is also slightly lower than that of the 5-8-5 double vacancy. In TBMD simulation, it is also found that the four single vacancies reconstruct into two collective 555-777 defects which is the unit for the hexagonal haeckelite structure proposed by Terrones et al. [Phys. Rev. Lett. 84, 1716 (2000)].

/pdf/diffusion-coalescence-and-reconstruction-of-vacancy-defects-1ohljblf7n.pdf

Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers

Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of graphene-like monolayer transition metal carbides and nitrides (also known as MXenes), we demonstrate from first-principles calculations that monolayer Ti2C and Ti2N exhibit nearly half-metallic ferromagnetism with the magnetic moments of 1.91 and 1.00 UB per formula unit, respectively, while monolayer V2C is a metal with instable antiferromagnetism, and monolayer V2N is a nonmagnetic metal. Interestingly, under a biaxial strain, there is a phase transition from nearly half-metal to truly half-metal, spin gapless semiconductor, and metal for monolayer Ti2C. Monolayer Ti2N is still a nearly half-metal under a proper biaxial strain. Large magnetic moments can be induced by the biaxial tensile and compressive strains for monolayer V2C and V2N, respectively. We also show that the structures of these four monolayer MXenes are stable according to the calculated formation energy and phonon spectrum. Our investigations suggest that, unlike monolayer graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes.

Monolayer MXenes: promising half-metals and spin gapless semiconductors

Electrochemical splitting of water is an appealing solution for energy storage and conversion to overcome the reliance on depleting fossil fuel reserves and prevent severe deterioration of the global climate. Though there are several fuel cells, hydrogen (H2) and oxygen (O2) fuel cells have zero carbon emissions, and water is the only by-product. Countless researchers worldwide are working on the fundamentals, i.e. the parameters affecting the electrocatalysis of water splitting and electrocatalysts that could improve the performance of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) and overall simplify the water electrolysis process. Noble metals like platinum for HER and ruthenium and iridium for OER were used earlier; however, being expensive, there are more feasible options than employing these metals for all commercialization. The review discusses the recent developments in metal and metalloid HER and OER electrocatalysts from the s, p and d block elements. The evaluation perspectives for electrocatalysts of electrochemical water splitting are also highlighted.

/pdf/a-comprehensive-review-on-the-electrochemical-parameters-and-qh8rc6yd.pdf

A comprehensive review on the electrochemical parameters and recent material development of electrochemical water splitting electrocatalysts

Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering

Recent advances of monoelemental 2D materials for photocatalytic applications.

Black Phosphorus Nanosheets Modified with Au Nanoparticles as High Conductivity and High Activity Electrocatalyst for Oxygen Evolution Reaction

Tunable electronic and optical properties of 2D monoelemental materials beyond graphene for promising applications

It is highly desirable to develop highly-efficient anode materials for rechargeable lithium-ion batteries, which not only require large storage capacities, but also high stabilities and superior electrical conductivities. In this work, the electronic structures, stabilities, and the Li adsorption preferences of lithiated WS2 and NbSe2 monolayers as well as a lithiated WS2/NbSe2 heterostructure were systematically investigated using first principles calculations. It was found that compared with the metallic NbSe2 monolayer, the WS2/NbSe2 heterostructure appears to have a new state occupation where there was no state occupation in the sole NbSe2 monolayer. The metallic character ensures good electrical conductivity for lithium-ion batteries. Additionally, the diffusion barrier of the WS2/NbSe2 heterostructure is lower than that of WS2 and NbSe2 monolayers. A lower diffusion barrier guarantees better charge and discharge performances of the WS2/NbSe2 heterostructure as a battery electrode. Most importantly, the heterostructure was predicted to have quite a high theoretical specific capacity. Our results manifest that the WS2/NbSe2 heterostructure is a promising anode material, and provide valuable insights into the exploration of a rich variety of two dimensional heterostructure materials for next-generation flexible energy storage and conversion devices.

A novel WS2/NbSe2 vdW heterostructure as an ultrafast charging and discharging anode material for lithium-ion batteries

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