Related papers: Decoupled Water Splitting: From Basic Science to A…
In this paper, we study decoupled mixed element schemes for fourth order problems. A general process is designed such that an elliptic problem on high-regularity space is transformed to a decoupled system with spaces of low order involved…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
Phase separation is the thermodynamic process that explains how droplets form in multicomponent fluids. These droplets can provide controlled compartments to localize chemical reactions, and reactions can also affect the droplets' dynamics.…
Active matter is not only indispensable to our understanding of diverse biological processes, but also provides a fertile ground for discovering novel physics. Many emergent properties impossible for equilibrium systems have been…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
Over the past decade, capacitive deionization (CDI) has realized a surge in attention in the field of water desalination and can now be considered as an important technology class, along with reverse osmosis and electrodialysis. While many…
The transition towards carbon-neutral chemical production is challenging due to the fundamental reliance of the chemical sector on petrochemical feedstocks. Electrolysis-based manufacturing, powered by renewables, is a rapidly evolving…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
The energy transition requires flexible technologies to maintain grid stability, and electrolyzers are playing an increasingly important role in meeting this need. While previous studies often question the dynamic capabilities of…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Hydrogen has been identified as a clean, zero carbon, sustainable, and promising energy source for the future, and electrochemical water splitting for hydrogen production is an emission-free, efficient energy conversion technology. A major…
Water splitting reactions through photocatalysis is an efficient and sustainable technique for the generation of green energy. The photocatalyst's ability to effect simultaneous generation of hydrogen and oxygen, along with efficiency in…
Controlling the dissociation of single water molecule on an insulating surface plays a crucial role in many catalytic reactions. In this Letter, we have identified the enhanced chemical reactivity of ultrathin MgO(100) films deposited on…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
In the simulation of differential-algebraic equations (DAEs), it is essential to employ numerical schemes that take into account the inherent structure and maintain explicit or hidden algebraic constraints without altering them. This paper…
Water desalination plants (DPs) are among the most critical infrastructures and largest electricity loads in water-scarce regions worldwide. Although reverse osmosis (RO) desalination is the most energy-efficient and dominant technology, it…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
Wet particle separation is widely used in mineral processing and plastic recycling to separate mixtures of particulate materials into further usable fractions due to density differences. This work presents efforts aiming to numerically…