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The amorphous structure of nanoporous carbon electrodes in supercapacitors complicates the establishment of clear links between electrode geometry and capacitance. In this work, we examine how specific structural features govern charge…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
As silicon-based devices continue to shrink to the nanoscale, traps at the Si-SiO$_2$ interface pose increasing challenges to device performance. These traps reduce channel carrier mobility and shift threshold voltages in integrated…
Electrodes in sodium-ion batteries endure mechanical stress during production and application, which can damage these fragile coatings, causing performance inefficiencies and early failure. Binder material provides elasticity in electrode…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
Large-scale storage technologies are crucial to balance consumption and intermittent production of renewable energy systems. One of these technologies can be developed by converting the excess energy into compressed air or hydrogen, i.e.,…
We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Electrical conductivity is an inherent property of a hydrophobic porous media (HPM) and has critical applications. This research aims to provide a solution for predicting the electrical conductivity of nanoscale HPM with heterogeneous pore…
Extensive efforts have been devoted to C-Si compound materials for improving the limited specific capacity of graphite anode and avoiding the huge volume change of Si anode in Li-ion battery, but not much progress has been made during the…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…
Lithium-graphite intercalation compounds (Li-GICs) are the most common anode material for modern Li-ion batteries. However, the dielectric response of this material in the electrostatic limit (and its variation with the state of charge…
We review the literature and present new experimental data to determine the amount of carbon likely to be locked in form of solid hydrogenated amorphous carbon (HAC) grains. We conclude on the basis of a thorough analysis of the intrinsic…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Porous single layer molybdenum disulfide (MoS$_2$) is a promising material for applications such as DNA sequencing and water desalination. In this work, we introduce irradiation with highly charged ions (HCIs) as a new technique to…