相关论文: Efficient electrochemical reduction of CO2 to CO b…
CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organic frameworks (MOFs), especially ZIF-8, has shown promise as a new technique for separating CO2 from CH4. However, the mechanisms behind the high CO2/CH4 selectivity of…
The coupling of optical and electronic degrees of freedom together with quantum confinement in low-dimensional electron systems is particularly interesting for achieving exotic functionalities in strongly correlated oxide electronics.…
Boron-doped, graphene sponge anode was synthesized and applied for the electrochemical oxidation of C4-C8 per and polyfluoroalkyl substances (PFASs). Removal efficiencies, obtained in low conductivity electrolyte (1 mS cm-1) and one-pass…
Design novel solid oxide electrolyte with enhanced ionic conductivity forms one of the Holy Grails in the field of materials science due to its great potential for wide range of energy applications. Conventional solid oxide electrolyte…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
The development of efficient and stable intermediate-temperature solid oxide fuel cells (SOFCs) necessitates high-performance cathode materials that are cobalt-free, cost-effective, and compatible with proton-conducting electrolytes. While…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
La$_2$NiO$_4$ is a very promising cathode material for intermediate and low temperature solid oxide cell applications, due to its good electronic and ionic conductivity, together with its high oxygen exchange activity with a low activation…
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…
Simultaneous study of magnetic and electrocatalytic properties of cobaltites under extreme conditions expands understanding of physical and chemical processes proceeding in them with the possibility of their further practical application.…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of…
Organic electrochemical transistors offer powerful functionalities for biosensors and neuroinspired electronics, with still much to understand on the time dependent behavior of this electrochemical device. Here, we report on distributed…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
Functionalization of atomically thin nanomaterials enables the tailoring of their chemical, optical, and electronic properties. Exfoliated black phosphorus, a layered two-dimensional semiconductor exhibiting favorable charge carrier…
With 1.85 billion tons produced per year, steel is the most important material class in terms of volume and environmental impact. While steel is a sustainability enabler, for instance through lightweight design, magnetic devices, and…
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…