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Seeking for next-generation energy sources that are economic, sustainable (renewable), clean (environment-friendly), and abundant in earth is crucial when facing the challenges of energy crisis. There have been numerous studies exploring…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of high density of energetic covalent bonds. The…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
Carbon is an extremely versatile element and carbon allotropes are very useful in all aspects of life and scientific research. T-carbon is a novel carbon allotrope with many appealing properties. Since the proposal of T-carbon, there has…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
In the last three decades, zero-dimensional, one-dimensional, and two-dimensional carbon nanomaterials (i.e., fullerenes, carbon nanotubes, and graphene, respectively) have attracted significant attention from the scientific community due…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the…
The nitrogen (N2) reduction reaction (NRR) is an eco-friendly alternative to the Haber-Bosch process to produce ammonia (NH3) with high sustainability. However, the significant magnitude of uphill energies in the multi-step NRR pathways is…
Nanomaterials have much improved properties compared to their bulk counterparts, which promotes them as ideal material for applications in various industries. Among the various nanomaterials, different nanoallotropes of carbon, namely…
The outstanding multidisciplinary applicability of nanomaterials has paved the path for the rapid advancement of nanoscience during the last few decades. Such technological progress subsequently results in an inevitable environmental…
This study explores the transformative potential of nanocatalysts, emphasizing their pivotal role in catalysis and material science. Key synthesis techniques, including chemical reduction and hybrid methods, are highlighted for their…
2D materials offer a large variety of optical properties, from transparency to plasmonic excitation. They can be structured and combined to form heterostructures that expand the realm of possibility to manipulate light interactions at the…
Photoelectrocatalytic (PEC) reduction of N2 to ammonia (NH3) is emerging as the potential alternative to overcome the standard Haber-Bosch approach. In this communication, solar N2 reduction was demonstrated with molybdenum carbide (Mo2C)…
The reactivity of iron atoms, clusters and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. Here, we provide an overview of…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
Ammonia (NH3) is a zero-carbon fuel that has been receiving increasing attention for power generation and even transportation. Compared to H2, NH3's volumetric energy density is higher, is not as explosive, and has well established…
The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…