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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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This work illustrates the feasibility of using Lewis acid/base co-catalysts to change the established chemical reaction mechanism of an electrocatalyst to form a new, chemically predictable, more valuable product in high yield.
The limiting scaling relationships preventing efficient catalytic reduction of CO 2 to value-added fuels can be tuned by switching a ferroelectric polarization.
The first liquid gallium–CO 2 battery achieves unprecedented power density and carbon negative effect without precious metal catalysts.
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The overall purpose of the geochemical monitoring program under Midwestern Regional Carbon Sequestration Partnership (MRCSP) is to use stable and radiogenic isotope geochemistry in concert with analysis of general geochemical parameters of fluids and gases and analysis of core samples to determine geochemical processes occurring in the reef structure because of CO 2 injection..
The “Southeast Regional CO 2 Utilization and Storage Acceleration Partnership” (SECARB-USA) project supported the U.S. Department of Energy (DOE) Office of Fossil Energy's (FE) mission to help the United States meet its need for secure, affordable, and environmentally sound fossil energy supplies by utilizing the advancements made since 2003 by the Regional Carbon Sequestration Partnership (RCSP) Initiative to continue to identify and address knowledge gaps.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
As the number of distributed energy resources (DERs) continue to increase across energy-delivery systems, there remains a need for integrating their capabilities into traditional grid operations. In this paper, a blockchain-based solution is proposed to facilitate FERC's Order No. 2222 implementations. The presented use-case enables small-scale DERs to participate in wholesale market operations through DER aggregators, while also enabling local distribution system operators to enforce distribution system constraints in a secure and traceable manner. The presented use case is built around the Unified Testing Platform (UTP) being developed as a part of the Blockchain for Optimized Security and Energy Management (BLOSEM) project. This is a multi-lab effort intended to simplify the deployment of blockchain-powered grid solutions by enabling the integration of simulation tools, and blockchain technologies through the use of system-agnostic interfaces that provide a modular, interoperable, and reusable connectivity layer.
First-Passage Kinetic Monte Carlo (FPKMC) simulations of species migration in duplex stainless steels were performed in order to establish relationships between alloy content, segregation behavior, and the formation of Ni-Si-Mn rich particles in cast duplex stainless steels during thermal aging. The Ni-Si-Mn-rich second phase forms after extended aging at reactor operating temperatures and degrades alloy properties. Simulations of Ni-Si-Mn cluster formation were validated through comparison with experimental results obtained through Atom Probe Tomography (APT) on similar alloy compositions, identifying several trends. First, Cu promotes the formation of Ni-Si-Mn clusters, but only when Ni or Mn prefer segregation to the surface of Cu particles; without the segregation of these species, the critical composition for the clusters to form was not achieved. Second, the width of precipitate-denuded zones near ?/d interfaces increases with decreasing Cu content. This finding was in strong agreement with APT results, further validating our model. Finally, our model predicts that Ni-Si-Mn cluster formation will be the most extensive when the Si:Mn ratio is approximately 1:1 and the least extensive when one of these key elements is less concentrated (Mn = 0.5 at.% or Si = 0.5 at.%). The implications of these results on how to improve alloy properties are discussed.
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Co is gamma-brass-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to fourteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.84 Å. In the second Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.83 Å. In the fourth Co site, Co is bonded to twelve Co atoms to form a mixture of distorted face and corner-sharing CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.62 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to ten Co atoms. There are three shorter (2.49 Å) and one longer (3.01 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.51 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.65 Å. In the eighth Co site, Co is bonded in a 8-coordinate geometry to fourteen Co atoms. All Co–Co bond lengths are 2.68 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to twelve Co atoms. There are one shorter (2.33 Å) and one longer (2.90 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded in a 10-coordinate geometry to ten Co atoms. The Co–Co bond length is 2.85 Å. In the eleventh Co site, Co is bonded in a 6-coordinate geometry to fourteen Co atoms.
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We report three binuclear species [LCo III 2 (μ-Pz) 2 ](ClO 4 ) 3 (1), [LNi II 2 (CH 3 OH) 2 Cl 2 ]ClO 4 (2), and [LZn II 2 Cl 2 ]PF 6 (3) supported by the deprotonated form of the ligand 2,6-bis[bis(2-pyridylmethyl) amino-methyl]-4-methylphenol were synthesized, structurally characterized as solids and in solution, and had their electrochemical and spectroscopic behavior established. Species 1–3 had their water reduction ability studied aiming to interrogate the possible cooperative catalytic activity between two neighboring metal centers. Species 1 and 2 reduced H 2 O to H 2 effectively at an applied potential of -1.6 V Ag/AgCl , yielding turnover numbers of 2,820 and 2,290, respectively, after 30 minutes. Species 3 lacked activity and was used as a negative control to eliminate the possibility of ligand-based catalysis. Pre- and post-catalytic data gave evidence of the molecular nature of the process within the timeframe of the experiments. Species 1 showed structural, rather than electronic cooperativity, while species 2 displayed no obvious cooperativity. DFT methods complemented the experimental results determining plausible mechanisms.