Related papers: Operando XANES from first-principles and its appli…
Nonresonant inelastic x-ray scattering (NIXS) is a possible tool to detect charge excitations in electron systems. In addition, multipole transitions at high-momentum-transfer region open a new possibility to determine orbital-selective…
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…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
Photocatalytic water splitting is an effective way to obtain renewable clean energy. The challenge is to design tunable photocatalyst to meet the needs in different environments. At the same time, the oxygen and hydrogen evolution reactions…
Improving the stability of electrocatalysts for the oxygen evolution reaction (OER) through materials design has received less attention than improving their catalytic activity. We explored the effect of Mn addition to a cobalt oxide for…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
While catalytic mechanisms on electrode surfaces have been proposed for decades, the pathways by which the product's chemical bonds evolve from the initial charge-trapping intermediates have not been resolved in time. Here, we discover a…
Oxygen is a powerful tracer element of Galactic chemical evolution. Unfortunately, only a few oxygen lines are available in the ultraviolet-infrared stellar spectra for the reliable determination of its abundance. Moreover, oxygen…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Five bimetallic electrocatalysts (ECs) including a carbon nitride (CN) support are synthesised through the pyrolysis of a solid precursor obtained through sol-gel and gel-plastic processes. The resulting ECs are characterised through…
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…
Selective two-electron oxygen reduction reaction (ORR) offers a promising route for hydrogen peroxide synthesis, and defective sp2 carbon-based materials are attractive, low-cost electrocatalysts for this process. However, due to a wide…
Recent experiments by Larson et al. demonstrate the feasibility of measuring local $dd$ excitations using nonresonant inelastic X-ray scattering (IXS). We establish a general framework for the interpretation where the $dd$ transitions…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Resonant Inelastic X-ray Scattering (RIXS), which probes the occupied and unoccupied electronic subspaces in an interrelated fashion, is one of the most detailed, complex and information-rich experimental techniques employed in the…
We have developed a novel in situ methodology for the direct study of mass transport properties in oxides with spatial and unprecedented time resolution, based on Raman spectroscopy coupled to isothermal isotope exchanges. Changes in the…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
A potential application of two-dimensional (2D) MXenes, such as Ti2CTx and Ti3C2Tx, is energy storage devices, such as supercapacitors, batteries, and hydride electrochemical cells, where intercalation of ions between the 2D layers is…
X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…