A5066007165- Ammonia Synthesis and Nitrogen Reduction
- Machine Learning in Materials Science
- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Hydrogen Storage and Materials
- Advanced Photocatalysis Techniques
- Advanced Chemical Physics Studies
- Catalysis and Oxidation Reactions
- Bacterial biofilms and quorum sensing
- Micro and Nano Robotics
- Muon and positron interactions and applications
- CO2 Reduction Techniques and Catalysts
- Pickering emulsions and particle stabilization
- Ionic liquids properties and applications
- Topic Modeling
- Phase Equilibria and Thermodynamics
- Advancements in Battery Materials
- Electrochemical Analysis and Applications
- Computational Drug Discovery Methods
- Environmental DNA in Biodiversity Studies
- Caching and Content Delivery
- Mobile Crowdsensing and Crowdsourcing
- Reliability and Maintenance Optimization
- thermodynamics and calorimetric analyses
- Fuel Cells and Related Materials
Dow Chemical (India)
2024
Dow Chemical (United States)
2021-2024
Interface (United States)
2016-2023
SLAC National Accelerator Laboratory
2016-2023
Jaypee University of Engineering and Technology
2023
Delft University of Technology
2022
Guru Gobind Singh Indraprastha University
2022
Stanford University
2015-2021
Stanford Medicine
2017-2020
Franciscan University of Steubenville
2017-2020
ADVERTISEMENT RETURN TO ISSUEPREVViewpointNEXTElectrochemical Ammonia Synthesis—The Selectivity ChallengeAayush R. Singh†, Brian A. Rohr†, Jay Schwalbe†, Matteo Cargnello†, Karen Chan†‡, Thomas F. Jaramillo†‡, Ib Chorkendorff¶, and Jens K. Nørskov*†‡View Author Information† SUNCAT Center for Interface Science Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States‡ SLAC National Accelerator Laboratory, Menlo Park, 94025, States¶ Physics,...
An electrochemical, lithium-mediated looping method for efficiently producing NH<sub>3</sub>from N<sub>2</sub>and H<sub>2</sub>O at ambient pressure.
A long-standing question in electrocatalysis is how the electrolyte pH affects catalytic activity of proton–electron transfer reactions. prime example for this hydrogen evolution/oxidation reaction (HER/HOR) over metal catalysts. While it has long been established that alkaline conditions result a more sluggish kinetics than acidic conditions, underlying reason trend remains contentious. We apply density functional calculations to evaluate prevailing hypotheses origin effect: shifts binding,...
The active and selective electroreduction of atmospheric nitrogen (N2) to ammonia (NH3) using energy from solar or wind sources at the point use would enable a sustainable alternative Haber–Bosch process for fertilizer production. While is thermodynamically possible, experimental attempts thus far have required large overpotentials produced primarily hydrogen (H2). In this Perspective, we show how insights electronic structure calculations energetics process, combined with mean-field...
An illustration of solar-driven synthesis ammonia using nitrates with >10% solar-to-fuel efficiencies that can potentially decarbonize and decentralize production.
The Haber–Bosch process for the reduction of atmospheric nitrogen to ammonia is one most optimized heterogeneous catalytic reactions, but there are aspects industrial that remain less than ideal. It has been shown activity metal catalysts limited by a Brønsted–Evans–Polanyi (BEP) scaling relationship between reaction and transition-state energies N2 dissociation, leading negligible production rate at ambient conditions modest under harsh conditions. In this study, we use density functional...
The Volmer reaction is rendered with quite higher barriers using LutH<sup>+</sup>when compared to H<sub>3</sub>O<sup>+</sup>, mainly due surface puckering.
Abstract Electrochemical processes for ammonia synthesis could potentially replace the high temperature and pressure conditions of Haber‐Bosch process, with voltage offering a pathway to distributed fertilizer production that leverages rapidly decreasing cost renewable electricity. However, nitrogen is an unreactive molecule hydrogen evolution reaction presents major selectivity challenge. An electrode electrodeposited lithium in tetrahydrofuran solvent overcomes both problems by providing...
Surface phase diagrams are necessary for understanding surface chemistry in electrochemical catalysis, where a range of adsorbates and coverages exist at varying applied potentials. These typically constructed using intuition, which risks missing complex configurations potentials interest. More accurate cluster expansion methods often difficult to implement quickly new surfaces. We adopt machine learning approach rectify both issues. Using Gaussian process regression model, the free energy...
Films formed by bacteria at an oil-water interface display a varied series of dynamical and mechanical properties as they evolve through three stages behavior: active, viscoelastic, elastic.
The Haber-Bosch process has a massive carbon footprint, and it is highly desired to decentralize NH3 synthesis in more sustainable manner. Li-mediated electrosynthesis promising approach making under ambient conditions, but suffers from poor energy efficiency owing the reducing electroplating potential of Li. In this Letter, we report combined theoretical experimental investigation into other mediators beyond Li, such as Ca, Mg, Sr, Y, V. density functional theory results suggest that,...
The dissociation of molecular nitrogen in lithium is interest for several promising technologies, such as the catalytic synthesis ammonia ambient or mild conditions. In this work we simulate BCC (110) surface at and elevated temperatures using density functional theory (DFT) metadynamics simulations. rate constants 300, 400, 500 K are calculated by statistical analysis reaction time distributions from accelerated This approach finds estimates transition pathways out initial state; required...
Acetonitrile is among the most commonly used nonaqueous solvents in catalysis and electrochemistry. We study its interfaces with multiple facets of metals Ag, Cu, Pt, Rh using density functional theory calculations; structures reported shed new light on experimental observations underscore importance solvent-solvent interactions at high coverage. investigate relationship potential zero charge (PZC) to metal work function, reporting results agreement measurements. develop a model explain...
In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using harmonic approximation (HA), which requires determination critical states a priori. Here, we use neural networks to efficiently sample directly calculate surface (FES) prototypical catalysis reaction—the dissociation molecular nitrogen on ruthenium—at density-functional-theory-level accuracy. We find that vibrational entropy atoms, often...
Predicting the end-of-life (EOL) of lithium-ion batteries across different manufacturers presents significant challenges due to variations in electrode materials, manufacturing processes, cell formats, and a lack generally available data. Methods that construct features solely on voltage-capacity profile data typically fail generalize chemistries. This study introduces methodology combines traditional with Direct Current Internal Resistance (DCIR) measurements, enabling more accurate...
The competition between the hydrogen evolution reaction and electrochemical reduction of carbon dioxide to multi-carbon products is a well-known challenge. In this study, we present simple micro-kinetic model these competing reactions over platinum catalyst under strong reducing potential at varying proton concentrations in non-aqueous solvent. provides some insight into mechanism suggests that low concentration high fraction stepped sites likely improve selectivity products.
The electrochemical transformation of potent greenhouse gases and low-value carbon sources to produce useful carbon-based products is a highly desirable sustainability goal.
Improving our fundamental understanding of complex heterocatalytic processes increasingly relies on electronic structure simulations and microkinetic models based calculated energy differences. In particular, calculation activation barriers, usually achieved through compute-intensive saddle point search routines, remains a serious bottleneck in trends catalytic activity for highly branched reaction networks. Although the well-known Brønsted-Evans-Polyani (BEP) scaling – one-dimensional...
Abstract Improving our fundamental understanding of complex heterocatalytic processes increasingly relies on electronic structure simulations and microkinetic models based calculated energy differences. In particular, calculation activation barriers, usually achieved through compute‐intensive saddle point search routines, remains a serious bottleneck in trends catalytic activity for highly branched reaction networks. Although the well‐known Brønsted‐Evans‐Polyani (BEP) scaling – one‐feature...
With the burst of information on Web, there is a need to compress without eliminating facts and index for further reference highlighting automatic text summarization techniques. increasing social occupational requisites, humans process large amounts obtain key points in short period time. The paper reviews various web extraction technologies available real-time data necessary new like articles. goes describe techniques their inherent mechanisms pruning logically. In evaluation, summarizers'...