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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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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Comparative life cycle analysis on ethylene production from electrocatalytic reduction of carbon dioxide

Ethylene is one of the largest greenhouse gas emitters and the most diversly used commodity chemicals globally. Electrocatalytic reduction of CO 2 to ethylene received great attention from the research society to decarbonize the ethylene production. Here, in this study, a life-cycle analysis is conducted using the Greenhouse Gases, Regulated Emissions, and Energy use in Technologies (GREET) model on the three electrocatalytic CO 2 -reduction pathways (or “e-ethylene” pathways): i) cascade conversion via carbon monoxide intermediate; ii) single-step conversion in membrane electrode assembly (MEA); and iii) single-step conversion in alkaline flow cell. The results showed that the electricity consumption is the lowest for the cascade pathway (164 MJ/kg), thus resulting in the lowest cradle-to-gate carbon intensity [18 kgCO 2 e/kg with United States (US) average grid)] among the three pathways followed by the single-step MEA (32 kgCO 2 e/kg) and then by the single-step alkaline (56 kgCO 2 e/kg). However, all three e-ethylene pathways were significantly more carbon-intensive than their fossil-based counterpart (1.1 kgCO 2 e/kg) due to their excessive energy consumption with the current state of technology. With renewable electricity, all three pathways yielded negative carbon intensity: from -3.1 kgCO 2 e/kg to -1.6 kgCO 2 e/kg depending on the source of CO 2 . The threshold carbon intensity of electricity (TCIE), defined as the upper bound of the carbon intensity of electricity to achieve lower carbon intensity for e-ethylene compared to fossil-based ethylene, is calculated for both current and future state of e-ethylene technologies. The cascade pathway had the highest TCIE out of the three e-ethylene pathways for both current (92 gCO 2 e/kWh) and future (124 gCO 2 e/kWh) state of technologies. However, the carbon intensity of average US grid (i.e., 467 and 303 gCO 2 e/kWh for current and future projections) were higher than the TCIEs of the corresponding timeline. Thus, reducing electricity requirement for e-ethylene pathways and bringing low-carbon generation mix in the United States (US) grid faster than the current projection are both essential to decarbonize ethylene and its downstream chemicals/polymers.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Highly selective and productive reduction of carbon dioxide to multicarbon products via in situ CO management using segmented tandem electrodes

Electrochemical CO 2 reduction provides a promising route to the sustainable generation of valuable chemicals and fuels. Tandem catalysts enable sequential CO 2 -to-CO and CO-to-multicarbon (C 2+ ) product conversions on complementary active sites, to produce high C 2+ Faradaic efficiency (FE). Unfortunately, previous tandem catalysts exhibit poor management of CO intermediates, which diminishes C 2+ FE. Here, we design segmented gas-diffusion electrodes (s-GDEs) in which a CO-selective catalyst layer (CL) segment at the inlet prolongs CO residence time in the subsequent C 2+ -selective segment, enhancing conversion. This phenomenon enables increases in both the CO utilization and C 2+ current density for a Cu/Ag s-GDE compared to pure Cu, by increasing the *CO coverage within the Cu CL. Lastly, we develop a Cu/Fe-N-C s-GDE with 90% C 2+ FE at C 2+ partial current density (j C2+ ) exceeding 1 A cm -2 . These results prove the importance of transport and establish design principles to improve C 2+ FE and j C2+ in tandem CO 2 reduction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Choosing the Best Carbon Factor for the Job: Exploring Available Carbon Emissions Factors and the Impact of Factor Selection

Over 600 local governments in the United States, including nearly half of the largest 100 cities, have enacted climate action plans that include carbon reduction goals and greenhouse gas inventories (Markolf et al. 2020). The magnitude of these goals ranges from modest reduction targets to carbon neutrality. None will be met without significant contributions from the buildings sector. Understanding how energy efficiency and building electrification impact greenhouse gas emissions requires local, time-sensitive, and forward-looking carbon emissions factors for electricity use in buildings. There are a variety of emissions factors currently available from various sources, including average emissions factors and historical short-run marginal emissions factors. Long-run marginal emissions factors and future-year short-run marginal emissions factors are also now available from the National Renewable Energy Laboratory's (NREL's) Cambium data sets. In this paper, we describe the different carbon emissions factors available, including both conventional sources and newly available options. We discuss the types of analyses each emissions factor is best suited to support. Then, using residential energy efficiency and electrification load profiles, we demonstrate how different conclusions result from different choices of carbon emissions factors. For two grid regions, we explore takeaways of using current versus future-year emissions, short-run versus long-run, and levelized versus single-year values. We include a framework for selecting the best carbon emissions factor for the job.

carbon emissions factors↗
DOE OSTI2024

Choosing the Best Carbon Factor for the Job: Exploring Available Carbon Emissions Factors and the Impact of Factor Selection: Preprint

Over 600 local governments in the United States, including nearly half of the largest 100 cities, have enacted climate action plans that include carbon reduction goals and greenhouse gas inventories (Markolf et al. 2020). The magnitude of these goals ranges from modest reduction targets to carbon neutrality. None will be met without significant contributions from the buildings sector. Understanding how energy efficiency and building electrification impact greenhouse gas emissions requires local, time-sensitive, and forward-looking carbon emissions factors for electricity use in buildings. There are a variety of emissions factors currently available from various sources, including average emissions factors and historical short-run marginal emissions factors. Long-run marginal emissions factors and future-year short-run marginal emissions factors are also now available from the National Renewable Energy Laboratory's (NREL's) Cambium data sets. In this paper, we describe the different carbon emissions factors available, including both conventional sources and newly available options. We discuss the types of analyses each emissions factor is best suited to support. Then, using residential energy efficiency and electrification load profiles, we demonstrate how different conclusions result from different choices of carbon emissions factors. For two grid regions, we explore takeaways of using current versus future-year emissions, short-run versus long-run, and levelized versus single-year values. We include a framework for selecting the best carbon emissions factor for the job.

carbon emissions factors↗
DOE OSTI2020

Cu 2 O/CuS Nanocomposites Show Excellent Selectivity and Stability for Formate Generation via Electrochemical Reduction of Carbon Dioxide

Formate is an important value-added chemical that can be produced via electrochemical CO 2 reduction reactions (CO 2 RR). Cu 2 O-based catalysts have previously demonstrated decent activity for formate generation; however, they often suffer from poor electrochemical stability under reductive conditions. Here, in this paper, we report a new Cu 2 O/CuS composite catalyst that simultaneously achieves an excellent faradaic efficiency of 67.6% and a large partial current density of 15.3 mA/cm 2 at –0.9 V vs RHE for formate. Importantly, it maintains an average faradaic efficiency of 62.9% for at least 30 h at the same potential. The catalytic selectivity and stability for formate production outperform other Cu, CuS, and Cu 2 O catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Catalytic reduction of carbon dioxide by a zinc hydride compound, [Tptm]ZnH, and conversion to the methanol level

The zinc hydride compound, [Tptm]ZnH, may achieve the reduction of CO 2 by (RO) 3 SiH (R = Me, Et) to the methanol oxidation level, (MeO) x Si(OR) 4–x , via the formate species, HCO 2 Si(OR) 3 . Furthermore, because insertion of CO 2 into the Zn–H bond is more facile than insertion of HCO 2 Si(OR) 3 , conversion of HCO 2 Si(OR) 3 to the methanol level only occurs to a significant extent in the absence of CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Selective Reduction of Carbon Dioxide in Water Using [M(bpy2+)(CO)3(I)]2+ (M = Mn, Re) Electrocatalysts with Pendent Cations

Manganese(I) carbonyl complexes are promising electrocatalysts for CO2 reduction, yet their application in homogeneous aqueous media remains limited by poor solubility and selectivity. Here, we report water-soluble Mn(I) and Re(I) complexes fac-[M(bpy2+)(CO)3X]2+ (X = I or Cl), featuring bipyridine ligands functionalized with -Ph-CH2-(NMe3)+ cationic ammonium groups that integrate water solubility with secondary-sphere stabilization. In bicarbonate buffer at pH 6.8, the Mn catalyst is completely selective for CO production at a low overpotential (η = 0.3 V), operating by a protonation-first mechanism with observed rates of ~10 s−1. Pulse radiolysis reveals that the one-electron reduced Mn species undergoes dimerization in the absence of CO2 but uniquely reacts competitively with CO2 through an initial pre-equilibrium followed by fast formation of a dinuclear CO2-bridged species (ΔGo = −12.4 kcal mol−1). At a higher 0.6 V over-potential, a faster reduction-first pathway (~100 s−1) is available upon reduction of the metallo-carboxylic acid intermediate, Mn-CO2H2+; however, this regime is functionally limited by the formation of a resistive, noncatalytic film on the electrode surface. Comparison to the analo-gous water-soluble Re catalyst (kobs = 440 s−1, η = 0.6 V) highlights the distinct mechanistic ad-vantages of earth-abundant Mn in low-potential catalysis. These results demonstrate how cati-onic second-sphere design enables selective, homogeneous CO2 reduction in water while reveal-ing competing radical and electrode-mediated processes that govern catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High-pressure reduction of carbon dioxide in reactive liquid mixtures

Density-functional theory based molecular-dynamics simulations were used to investigate high-pressure chemical reactions in liquid mixtures of CO 2 with several elements (Si, Mn, and Fe) at high temperatures of 2000-3000 K. Our ab initio simulations indicate that these reactant elements can reduce CO 2 to C at high pressures (20 GPa) leading to the formation of C-C chains, with Si by far the most effective carbon-reducing agent. A combined chemical analysis using Bader charge analysis and Crystal Orbital Hamilton Population (COHP) on simulation snapshots shows that significant charge transfer from the reducing element to the C atoms creates instability in the C-O covalent bonds. COHP analysis further shows that Mn/Fe-O and Mn/Fe-C bonding interactions are weaker compared to the Si counterparts. These results further our understanding of the redox chemistry of CO 2 at conditions relevant to planetary mantle interiors and demonstrate the effectiveness of high pressure in the reduction of CO 2 directly to solid carbon.

Ab initio molecular dynamics↗
DOE OSTI2026

Xcel Energy’s electric carbon emissions reduction trajectories in the context of 1.5°C and 2°C warming pathways

In 2015 the Paris Agreement established the goals of limiting global average warming to well below 2°C and pursuing efforts to limit warming to below 1.5°C. A large and growing number of scenarios have been developed by the climate research community that explore global energy and emissions pathways that would achieve those goals. We draw on the most recent database of such scenarios to update a previous analysis of Xcel Energy’s emissions reduction goals in light of evolving climate science. We assess the outlook for the role of the US electricity sector in current economy-wide and global emissions pathways and compare it to Xcel Energy’s near-term resource plans to 2030. We find that global scenarios that achieve the 1.5°C goal span a range of US/North America electricity sector emissions reductions by 2030 of about 65-85%. Xcel Energy’s emissions reductions to date have exceeded those of the US electricity sector as a whole, and its projected trajectory to 2030 under current approved resource plans falls within this range. Scenarios achieving the 2°C goal have a wider range of reductions (about 40-85%). In scenarios achieving either goal, electricity sector emissions fall faster than economy-wide emissions, a robust feature of mitigation scenarios, which typically rely on low carbon electricity to achieve climate targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Decarbonizing the grid: Utilizing demand-side flexibility for carbon emission reduction through locational marginal emissions in distribution networks

Decarbonization of the electric grid has become an important world-wide priority and is actively happening in many ways by introducing innovations and new technologies from the generation sectors to the demand sectors. In particular, one promising pathway toward such net-zero carbon emissions is to utilize the demand-side flexibility with the increasing number of flexible loads in distribution networks. In this paper, we explore a load shifting strategy with the emerging concept of location marginal emissions (LMEs) to reduce carbon emissions. LMEs measure the impact of carbon emissions including the locational aspect in more granular way and thus provide a novel mechanism for the system operator and load aggregators to design the LME-based load shifting strategy, which can efficiently guide consumers and thus adjust their consumption behaviors. Simulation case studies on the IEEE test networks are performed to validate the capability of the proposed load shifting method to reduce carbon emissions. We also compare this with other relevant strategies to discuss multiple scenarios and corresponding results. Finally, while each provides a different level of flexibility, all the explored strategies tested have led to solutions that have lower carbon emissions, indicating the great potential of demand-side flexibility in reducing carbon emissions for future distribution networks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Pseudocapacitance Facilitates the Electrocatalytic Reduction of Carbon Dioxide

Electroreduction of CO 2 to value-added products is a promising strategy for CO 2 reuse, where copper has a unique ability to produce oxygenates and C 2+ products. Unfortunately, the electronic factors making copper so unique are unknown, which limits the ability to design improved catalysts. By combining in situ surface-sensitive X-ray resonant photoelectron spectroscopy with density functional theory calculations, the complex electronic structure of copper is uncovered during the electrocatalytic reduction of CO 2 . It is found that the pseudocapacitive charging of copper, produced by the incorporation of protons and electrons into the subsurface, facilitates the activation of CO 2 , while simultaneously increasing the barrier for H-H coupling. The net result is that cathodic pseudocapacitive charge suppresses the hydrogen evolution reaction and promotes the production of hydrocarbons and oxygenated products on copper. These results represent a new paradigm in the understanding of CO 2 reduction, highlighting the key role of pseudocapacitive charge in the reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Investigating Net-Zero Carbon Microgrids for DOE’s National Laboratory Facilities: A Case Study for Idaho National Laboratory

The concept of net-zero carbon microgrids (NZMs) has received significant interest in recent years considering its promises to provide both energy resilience and carbon reduction. This paper investigates the practical constraints of NZM deployment in a government facility, exploring various cases revolving around the objectives of cost, emission, and energy resilience. The technoeconomic results for one of the Idaho National Laboratory (INL) facilities are discussed to identify a practical and economic approach to achieve the net-zero target considering both present and future scenarios. The study shows the carbon reduction, resilience, and economic success of net-zero initiatives are tied directly to the energy portfolio of its electricity provider. The NZMs typically required a hybrid mix of renewable generation and storage assets to maximize onsite clean generation and to provide reliable power during grid outages. Besides supporting the ongoing net-zero effort at INL, this work also provides a framework that can be directly used in other facilities aspiring to become a net zero in the future.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms

Abstract We present a density functional theory-based mechanistic understanding of CO 2 hydrogenation to value-added products on a nitrogen-vacancy (V N ) defect in hexagonal boron nitride ( dh -BN). Activation occurs through back-donation to the π * orbitals of CO 2 from the frontier orbitals (defect state) of the h- BN sheet that are localized near a nitrogen-vacancy. Subsequent hydrogenation to methanol (CH 3 OH) and formic acid (HCOOH) proceed through vacancy-facilitated co-adsorption of hydrogen and CO 2 . More importantly, our reaction pathway analyses complimented by microkinetic modeling indicate that dh -BN is potentially a low-temperature, selective catalyst for CO 2 reduction to methanol. Our findings are in agreement with experiments conducted in a mechanical reactor that show high selectivity towards methanol formation for CO 2 hydrogenation on defect induced h- BN.

Jiang, Tao (ORCID:0000000304197288)↗
DOE OSTI2022

Cold-Climate Packaged Heat Pumps - Resistance is Futile

The U.S. currently has a large market for room/zonal space conditioning equipment focused primarily on cooling, namely packaged terminal air conditioners (PTACs), packaged terminal heat pumps (PTHPs), and room air conditioners. This equipment largely relies on electric resistance for heating, particularly when outdoor temperatures fall to 40°F or below, presenting a compelling opportunity for energy savings and carbon reductions from reverse cycle heating. This paper provides an overview of cold climate packaged heat pump technologies in the market capable of high output down to outdoor temperatures of 5°F and identifies the technological and market barriers to adoption. For state-of-the-art cold climate packaged heat pumps sold in the retrofit market, defrost meltwater management is the principal barrier to implementation. An energy use analysis is conducted on state-of-the-art cold climate packaged heat pumps for heating and cooling loads by building vintage and climate zone. Potential solutions to defrost meltwater are proposed and modeled for their impact on heating energy efficiency. A national impact assessment estimates the aggregate energy savings and carbon reductions if cold climate packaged heat pumps were to replace existing PTACs and PTHPs in the U.S. building stock. A national, two-track approach is proposed for increasing market adoption in the replacement and new construction markets.

ACEEE Summer Study, cold climate, heat pumps, ccph↗
DOE OSTI2021

2D Covalent Organic Frameworks with an Incorporated Manganese Complex for Light Driven Carbon Dioxide Reduction

Covalent organic frameworks (COFs) have emerged as a novel class of crystalline porous photocatalytic materials due to their unique properties such as large surface area, tunable porosity, and rigid structure. Here in this work, we report the direct incorporation of a manganese CO 2 molecular catalyst (MC) into COFs (Mn-TTA-COF) and the evaluation of its capability as photocatalyst for visible light driven CO 2 reduction to form CO. We found that the photocatalytic activity of Mn-TTA-COF is quite low, which mainly results from the elimination of the CO ligand in the Mn MC upon light illumination, rendering its short duration in the catalytic reaction. While this is a central concern for the further use Mn-TTA-COF as a CO 2 reduction catalyst, here we found that the stability and efficiency of Mn MC is largely enhanced after being incorporated into COFs with respect to its homogeneous version, suggesting the capability of COFs as heterogeneous platform to incorporate MC and improve the catalytic performance of MC. Moreover, transient absorption spectroscopic studies show that the intramolecular charge transfer lifetime of the Mn-incorporated COF is longer than that in the parent COF, which suggests that charge separation (CS) may occur from the parent COF to the Mn moiety. These results together suggest that COFs may show promise as a platform for creating next-generation photocatalysts with a built-in photosensitizer and MC, which can facilitate CS and enhance the stability and efficiency of the incorporated MC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗