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Computational Discovery of Two-dimensional Materials: Since the dawn of human civilization and the Industrial Revolution, the discovery of novel materials with previously unrecognized properties has been at the forefront of technological progress. Transistors were first discovered in 1947 at AT&T Bell Laboratories [1], sparking a revolution in electronics that has given us everything from personal computers to mobile phones. The exploratory discovery of novel materials over the past few decades has made many new technologies possible. The strategy relied heavily on experimental trial and error, with the learning evolving after each successful or unsuccessful attempt. Converting a proof of concept into a production-ready technology or product takes several years. The above approach has taken a turn with the evolution of high-performance supercomputers. With massive research focused on developing efficient computational resources, the computational prediction of novel materials has become an integral part of materials science and condensed matter research in the last two decades. The purely experimental-based discovery of novel materials is often slow, and it takes several years to understand their properties and applications. However, it has been fast-forwarded with the help of computational-aided discovery. The first-principles calculations (carried out without any information from the experiments) are used in high-throughput computations to analyze a wide range of potential (often fictitious) sample materials. The thermodynamic stability criteria (for example, convex hull analysis) are employed to check the stability of materials. Further constraints are levied on the stable materials for a targeted application. 

2D materials and heterostructures for Valleytronics: Similar to the concept of charge in electronics, the valley degree of freedom in the field of Valleytronics constitutes the binary states and offers a tremendous advantage in data processing speeds over the electrical charge. Valleytronics, where electrons carry a pseudospin with a distinct crystal momentum and quantum valley number, has recently attracted much attention. The significant separation of the crystal momentum protects the pseudospin from inter-valley scattering and leads to room-temperature valley-based quantum computing and communications. It is generally hard to control the valley pseudospin because the valley state is not strongly coupled to any external magnetic and electric fields. The emergence of two-dimensional (2D) transition metal dichalcogenides makes it possible to control the electron’s pseudospin of the electron by lifting the valley degeneracy by breaking the time-reversal symmetry. A preferred approach would be the creation of permanent valley polarization by breaking the time-reversal symmetry by the magnetic proximity from a magnetic layered material. The most challenging task is finding a suitable magnetic monolayer material to give substantial valley polarization. 

Materials for Catalytic Reactions: Nitrogen reduction to ammonia and CO2 reduction to value-added chemicals are the most critical reactions because ammonia is used in fertilizers, global food production is growing, and CO2 empowers the manufacture of essential chemicals. In the United Arab Emirates, Abu Dhabi National Oil Company (ADNOC) announced the construction of a world-scale ammonia production facility in Ruwais (Abu Dhabi, UAE). ADNOC is an early pioneer in the emerging hydrogen market, driving the UAE’s leadership in creating local and international hydrogen value chains while contributing to economic growth and diversification in the UAE. 

Precious metals (Pt, Pd, Ir, and Ru) based materials typically represent HER, OER, NRR, and CO2RR benchmarks. However, their rarity and high cost hinder their large-scale application. To find the potential alternative, our research group conducts a comprehensive investigation of materials for their applications in catalysis, as their large surface area lowers the energy barrier and charge transfer resistance to assist speedy electrochemical and electron charge transfer, respectively. Nevertheless, research on 2D electrocatalysts still needs to advance for their large-scale application to replace the commercially existing precious metal-based catalysts potentially.

2D Materials for Thermoelectrics: Progress in thermoelectric technology makes it possible to reduce the consumption of fossil fuels by increasing the contribution of green resources to the national energy mix. Thermoelectric generators will also have a crucial contribution to clean energy. Thermoelectric generators that generate electricity from waste heat have great potential to solve the world’s energy crisis. The development of efficient devices, however, requires materials with a robust thermoelectric response. The thermoelectric response of a material can be enhanced by regulating electrical and thermal properties. The research on clean energy aligns with the UAE Energy Strategy 2050, which targets that about 44% of generated energy should be green energy.