[HTML][HTML] Crystal Structure Prediction and Performance Assessment of Hydrogen Storage Materials: Insights from Computational Materials Science
X Yang, Y Li, Y Liu, Q Li, T Yang, H Jia - Energies, 2024 - mdpi.com
Hydrogen storage materials play a pivotal role in the development of a sustainable
hydrogen economy. However, the discovery and optimization of high-performance storage …
hydrogen economy. However, the discovery and optimization of high-performance storage …
Understanding electrochemical switchability of perovskite-type exsolution catalysts
Exsolution of metal nanoparticles from perovskite-type oxides is a very promising approach
to obtain catalysts with superior properties. One particularly interesting property of exsolution …
to obtain catalysts with superior properties. One particularly interesting property of exsolution …
Alkane activation and oxidation on late-transition-metal oxides: challenges and opportunities
Late-transition-metal oxides have emerged as promising materials for enabling direct
catalytic conversions of light alkanes to value-added products due to the ability of certain …
catalytic conversions of light alkanes to value-added products due to the ability of certain …
Electrochemical response of mixed conducting perovskite enables low-cost high-efficiency hydrogen sensing
High-performance noble metal-free gas sensors are crucial for widespread applications in
various areas. Non-Nernstian electrochemical sensors have attracted tremendous attention …
various areas. Non-Nernstian electrochemical sensors have attracted tremendous attention …
Linking Operando Spectroscopy with Microkinetic Modeling to Unravel the Catalytic Mechanism for CH4 Oxidation on IrO2(110)
Operando surface spectroscopy can play a key role in develo** first-principles
microkinetic models that accurately represent the mechanism of heterogeneous catalytic …
microkinetic models that accurately represent the mechanism of heterogeneous catalytic …
Catalytic Oxidation of Methane on IrO2(110) Films Investigated Using Ambient-Pressure X-ray Photoelectron Spectroscopy
The catalytic oxidation of CH4 over IrO2 (110) films grown on Ir (100) was investigated using
ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) at total pressures near 1 Torr …
ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) at total pressures near 1 Torr …
The Chemical and Electronic Properties of Stability-Enhanced, Mixed Ir-TiOx Oxygen Evolution Reaction Catalysts
Iridium has emerged as the leading catalyst material for the anodic oxygen evolution
reaction (OER) in acidic media. Often, iridium is mixed with more stable materials such as …
reaction (OER) in acidic media. Often, iridium is mixed with more stable materials such as …
Characterization of adsorption sites on IrO 2 via temperature programmed O 2 desorption simulations
This study presents simulations of temperature-programmed desorption (TPD) profiles using
desorption energy data from density functional theory (DFT) calculations. We apply this …
desorption energy data from density functional theory (DFT) calculations. We apply this …
Activity of Ir(100) and IrO2(110) for the Catalytic Oxidation of Methane
Identifying and characterizing active surface phases are critical for understanding the
behavior of oxidation catalysts. In this study, we investigated the catalytic activity of Ir (100) …
behavior of oxidation catalysts. In this study, we investigated the catalytic activity of Ir (100) …
Mixed RuxIr1−xO2 Supported on Rutile TiO2: Catalytic Methane Combustion, a Model Study
O Khalid, A Spriewald Luciano, G Drazic… - ChemCatChem, 2021 - Wiley Online Library
With a modified Pechini synthesis, mixed RuxIr1− xO2 is grown on rutile‐TiO2 with full
control of the composition x, where the preformed TiO2 particles serve as nucleation sites for …
control of the composition x, where the preformed TiO2 particles serve as nucleation sites for …