相关论文: Controlled doping of electrocatalysts through engi…
Amorphous organic semiconductors based on small molecules and polymers are used in many applications, most prominently organic light emitting diodes (OLEDs) and organic solar cells. Impurities and charge traps are omnipresent in most…
Low-molecular weight (LMW) hydrogels are gaining interest over macromolecular gels due to their reversible, dynamic and stimuli-responsive nature. They are potentially interesting functional materials for advanced applications such as…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
This paper is devoted to study the electrochemical behavior of Pt catalyst in a polymer electrolyte fuel cell at various operating conditions and at different electric potential difference (also known as voltage) cycling applied in…
A series of solid organic acids were used to p-dope carbon nanotubes. The extent of doping is shown to be dependent on the pKa value of the acids. Highly fluorinated carboxylic acids and sulfonic acids are very effective in shifting the…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
Capture of anthropogenic CO2 is critical for mitigating climate change, and reducing the energy cost is essential for wide-scale deployment. Solubility of inorganic carbon in aqueous solutions depends on the pH, and electrochemical…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
The hydrogen evolution reaction (HER) is a key process in electrochemical water splitting. To lower the cost and environmental impact of this process, it is highly motivated to develop electrocatalysts with low or no content of noble…
The search for earth abundant, efficient and stable electrocatalysts that can enable the chemical reduction of CO2 to value-added chemicals and fuels at an industrially relevant scale, is a high priority for the development of a global…
We have performed {\it ab-initio} electronic structure calculations to determine the evolution of the electronic structure of WO$_3$ with Na doping. Na doping introduces an additional electron when introduced into WO$_3$. The ensuing…
High-temperature copper oxide superconductors (cuprates) display unconventional physics when they are lightly doped whereas the standard theory of metals prevails in the opposite regime. For example, the thermoelectric power, that is the…
A series of calculations on the energetics of complexation of alkaline metals with 1,10-phenanthroline are presented. It is an experimental fact that the ordering of the free energy of transfer across the water - 1,2-dichloroethane…
The replacement of fossil fuels in combination with an increasing share of renewable energy sources leads to an increased focus on decentralized microgrids. One option is the local production of green hydrogen in combination with fuel cell…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…
By systematic chemical substitution of Pt and Ni in the newly-discovered superconductor Nb$_2$PdS$_5$ ($T_c\sim$6 K), we study the evolution of its superconducting properties with doping, focussing on the behavior of the upper critical…