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NASA NTRS2011

Modeling a Transient Pressurization with Active Cooling Sizing Tool

As interest in the area of in-space zero boil-off cryogenic propellant storage develops, the need to visualize and quantify cryogen behavior during ventless tank self-pressurization and subsequent cool-down with active thermal control has become apparent. During the course of a mission, such as the launch ascent phase, there are periods that power to the active cooling system will be unavailable. In addition, because it is not feasible to install vacuum jackets on large propellant tanks, as is typically done for in-space cryogenic applications for science payloads, instances like the launch ascent heating phase are important to study. Numerous efforts have been made to characterize cryogenic tank pressurization during ventless cryogen storage without active cooling, but few tools exist to model this behavior in a user-friendly environment for general use, and none exist that quantify the marginal active cooling system size needed for power down periods to manage tank pressure response once active cooling is resumed. This paper describes the Transient pressurization with Active Cooling Tool (TACT), which is based on a ventless three-lump homogeneous thermodynamic self-pressurization model1 coupled with an active cooling system estimator. TACT has been designed to estimate the pressurization of a heated but unvented cryogenic tank, assuming an unavailable power period followed by a given cryocooler heat removal rate. By receiving input data on the tank material and geometry, propellant initial conditions, and passive and transient heating rates, a pressurization and recovery profile can be found, which establishes the time needed to return to a designated pressure. This provides the ability to understand the effect that launch ascent and unpowered mission segments have on the size of an active cooling system. A sample of the trends found show that an active cooling system sized for twice the steady state heating rate would results in a reasonable time for tank pressure recovery with ZBO of a liquid oxygen propellant tank.

Guzik, Monica C.↗

NASA NTRS2023

P-ACTIVE Project Report

The Phase change material-based actively-tunable filter (P-ACTIVE, Dr. Hyun Jung Kim, the Principal Investigator / PI) project is a NASA Langley Research Center (LaRC)-led research endeavor that began as a NASA CIF (Center Innovation Fund) project in 2019. The goal of P-ACTIVE is to develop all-solid-state tunable optical filters that can serve as low-Size, Weight, and Power (SWaP) replacements to the ubiquitous filter wheel technology current in use, and serve as a starting point for completely new optical component technologies. By using materials commonly used in electronic memory devices, namely chalcogenide phase-change materials (PCMs), in conjunction with nanostructured surfaces with exotic, tailored optical responses (“metasurfaces”), the P-ACTIVE filters are able to tune their optical transmission/reflection behavior in real-time. Because of this new functionality, P-ACTIVE filters are highlighted for NASA science and space programs such as next generation Lidar, landing system (SLS) thermal monitoring, thermal imaging, imaging spectroscopy, and disaster monitoring (e.g., volcanic eruption observations from SmallSats). This document intends to serve as a compendium of the P-ACTIVE project. We begin by describing the project from background science and assume no prior knowledge of the subject. We then address experimental and theoretical results of P-ACTIVE device performance, as well as recent results obtained from the MISSE-14 mission related to space qualification of P-ACTIVE devices and constituent materials. We conclude with a prospective view of the P-ACTIVE technology, and discuss the potential for these filters and other similar metasurface devices to serve NASA’s mission.

metamaterial↗

DOE OSTI2020

Activity Time-Use Patterns and Experienced Satisfaction: Travel Behavioral Dynamics from the 2010–2013 American Time-Use Survey Data

Central to the theory of activity-based approaches is the role of time-use and its impacts on various decision processes related to individual activity-travel patterns, thereby determining ones’ daily well-being. This research aims at quantifying and investigating the underlying correlation of time-use and happiness using the repeated cross-section data from the 2010-2013 American Time Use Survey Well-Being module. The survey specifically records reported levels of activity satisfaction as measured through – happiness, meaningfulness, tiredness, sadness and stress experienced from activity participation. Using these scores, we first construct a composite degree of activity satisfaction that a person experiences using latent class cluster analysis. A series of regression models are then estimated to jointly analyze episodic duration and satisfaction separately for each of years from 2010-2013, by controlling for socioeconomics, household lifecycle stages (29-groups based on age, gender, marital status and presence of children), activity characteristics and global life and health assessment measures. Overall, model estimation results reveal a strong negative correlation between episodic duration and happiness from individual activity engagement patterns. This correlation pattern is temporally stable for the years 2010-2013, with minor variations. Results also suggest that household lifecycle stage has a major impact on activity time-use and satisfaction behavior. Further, single parent and younger couples (25 years to 45 years) with children are more likely to engage in longer and less happy episodes due to family commitments. The model findings also show a strong correlation between health conditions and activity happiness.

Ravulaparthy, Srinath↗

DOE OSTI2021

How Many Trip Requests Could We Support? An Activity-Travel Based Vehicle Scheduling Approach

In a world of ever-changing travel behavior and ever-increasing modal options, is vital to have integrated models that could capture the interactions between supply and demand layers of travel. Addressing this need, we propose three different versions of network representation and mathematical models for the activity-based vehicle routing problem to connect activity-travel graphs of passengers (demand layer) to spatio-temporal networks of vehicles (supply layer). Versions I and II are arc-based, while version III is path-based. In version I, we introduce the concept of activity-travel graphs for passengers. For vehicles, we construct space–time networks and add a new dimension, called “under-service state”, to track the execution status of trip requests at any location and time. In version II, we reduce the complexity of the network structure by eliminating the state dimension and some other modifications in the structure of the passengers’ and vehicles’ network. Although both versions can capture various behavioral constraints of the activity-based vehicle routing problem (e.g., mandatory and optimal activities, duration of activities, chain of activities, preferred starting and ending times of activities), due to the high level of complexity of the network structure, both versions can only solve small-sized problems. To tackle the computational complexity, we propose a path-based network representation in version III, and to make a balance between the disutility of passengers and vehicles, we present a tolled user equilibrium problem. Mathematical models are coded in C and GAMS and implemented on real-world Phoenix regional transportation network with more than 39 million trip requests, which demonstrate the effectiveness of the proposed solution for the original and restricted master problems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Identifying the Catalytic Active Site for Propylene Metathesis by Supported ReO x Catalysts

A series of supported ReO x catalysts were investigated that allowed identifying the unique surface anchoring sites on oxide supports responsible for activating the surface ReO 4 sites for propylene metathesis (the catalytic active site). The catalysts were synthesized by incipient-wetness impregnation of aqueous HReO 4 onto the oxide supports (Al 2 O 3 , ZrO 2 , TiO 2 , SiO 2 and CeO 2 ), characterized under dehydrated and propylene metathesis reaction conditions with in situ spectroscopy (Raman, DRIFTS, UV-Vis and NAP-XPS), and chemically probed (CH 3 CH=CH 2 -TPSR, CH 2 =CH 2 /CH 3 CH=CHCH 3 titration and steady-state self-metathesis of propylene to ethylene and 2-butene). The initially calcined supported rhenia species anchor as isolated surface Re 7+ O 4 sites on the oxide supports by reacting with the surface hydroxyls (terminal S-OH, bridged S-OH-S and tricoordinated S 3 -OH) of the oxide supports. The specific oxide support was found to control the number of activated sites (Al 2 O 3 >> ZrO 2 > CeO 2 > TiO 2 > SiO 2 ) and propylene metathesis activity (Al 2 O 3 >> ZrO 2 >> TiO 2 ~ CeO 2 ~ SiO 2 ) revealing that the oxide support action is a potent ligand for the surface ReO x sites. The activation and specific activity of the surface ReO x sites depend on several factors (nature of surface hydroxyls (S 3 -OH > S-OH-S > S-OH), coordination of the oxide support surface cation (ZrO 7 , AlO 6 , CeO 4 ) and electronegativity of the oxide support cation (SiO 2 > Al 2 O 3 > TiO 2 > ZrO 2 > CeO 2 ). No relationships exist between olefin metathesis activity and acid strength of surface Lewis and Brønsted sites. Here, prior studies primarily focused on supported ReO x /Al 2 O 3 and the lack of examination of non-Al 2 O 3 supported rhenia catalysts precluded comparison between efficient and inefficient olefin metathesis catalysts, which prevented identifying the catalytic active site for olefin metathesis by supported ReO x catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A partially disordered region connects gene repression and activation functions of EZH2

Enhancer of Zeste Homolog 2 (EZH2) is the catalytic subunit of Polycomb Repressive Complex 2 (PRC2), which minimally requires two other subunits, EED and SUZ12, for enzymatic activity. EZH2 has been traditionally known to mediate histone H3K27 trimethylation, a hallmark of silent chromatin. Emerging evidence indicates that EZH2 also activates gene expression in cancer cells in a context distinct from canonical PRC2. The molecular mechanism underlying the functional conversion of EZH2 from a gene repressor to an activator is unclear. In this work, we show that EZH2 harbors a hidden, partially disordered transactivation domain (TAD) capable of interacting with components of active transcription machinery, mimicking archetypal acidic activators. The EZH2 TAD comprises the SRM (Stimulation-Responsive Motif) and SANT1 (SWI3, ADA2, N-CoR, and TFIIIB 1) regions that are normally involved in H3K27 methylation. The crystal structure of an EZH2–EED binary complex indicates that the EZH2 TAD mediates protein oligomerization in a noncanonical PRC2 context and is entirely sequestered. The EZH2 TAD can be unlocked by cancer-specific EZH2 phosphorylation events to undergo structural transitions that may enable subsequent transcriptional coactivator binding. The EZH2 TAD directly interacts with the transcriptional coactivator and histone acetyltransferase p300 and activates gene expression in a p300-dependent manner in cells. The corresponding TAD may also account for the gene activation function of EZH1, the paralog of EZH2. Distinct kinase signaling pathways that are known to abnormally convert EZH2 into a gene activator in cancer cells can now be understood in a common structural context of the EZH2 TAD.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Modeling household-level party composition behavior for multiparty activities: a random parameter nested logit modeling approach

This study presents findings of a household-level party composition model for multiparty activities. It exploits data from a comprehensive Household Travel Survey conducted by Chicago Metropolitan Agency of Planning. The study estimates a random parameter nested logit model to capture households’ unobserved preference heterogeneity and non-proportional substitution patterns in terms of activity party composition for multiparty activities. A wide variety of household demographics, activity attributes and residential neighborhood characteristics are examined in this paper. The magnitude of the impacts of the determinants are tested in this study by analyzing the elasticity of the variables, which suggests that household demographics and attributes of the multiparty activities have significant effects on the household-level activity party composition. Residential neighborhood characteristics, although somewhat less impactful, still play a meaningful role. This model will be implemented within the POLARIS transportation systems simulator to improve the activity generation modeling workflow, and the prediction accuracy of various activity-travel components.

activity party composition↗

DOE OSTI2022

Shape-driven, emergent behavior in active particle mixtures

Abstract Active particle systems can vary greatly from one-component systems of spheres to mixtures of particle shapes at different composition ratios. We investigate computationally the combined effect of anisotropy and stoichiometry on the collective behavior of two-dimensional active colloidal mixtures of polygons. We uncover three emergent phenomena not yet reported in active Brownian particle systems. First, we find that mixtures containing hexagons exhibit micro-phase separation with large grains of hexagonal symmetry. We quantify a measurable, implicit ‘steric attraction’ between the active particles as a result of shape anisotropy and activity. This calculation provides further evidence that implicit interactions in active systems, even without explicit attraction, can lead to an effective preferential attraction between particles. Next, we report stable fluid clusters in mixtures containing one triangle or square component. We attribute the fluidization of the dense cluster to the interplay of cluster destabilizing particles, which introduce grain boundaries and slip planes into the system, causing solid-like clusters to break up into fluid clusters. Third, we show that fluid clusters can coexist with solid clusters within a sparse gas of particles in a steady state of three coexisting phases. Our results highlight the potential for a wide variety of behavior to be accessible to active matter systems and establish a route to control active colloidal systems through simple parameter designs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Short-term warming increased soil heterotrophic respiration due to enhanced active microbial community

Soil microbes, particularly active microbes, play a crucial role in conserving soil carbon under climate change, especially in forest ecosystems, constituting over 50% of global soil organic carbon. Nevertheless, the response mechanisms of active microbial community to climate warming and their subsequent impacts on soil heterotrophic respiration (Rh) remain insufficiently understood. To resolve this mechanistic uncertainty, we implemented a 3-year soil translocation experiment to investigate soil warming effects on active microbial community and Rh. We used 16S rRNA gene amplicon sequencing, Metatranscriptomics sequencing, coupled with correlation analyses to explore the linkages between warming-induced shifts in Rh and the active microbial community. Our results demonstrated that warming of soil induced a 55% enhancement in Rh. Concurrently, the Shannon index and Richness of active microbial community increased by 20% and 117%, respectively. Warming significantly altered active microbial community composition, inducing a compositional shift characterized by 0.5-to 2-fold increases in the abundances of Proteobacteria, Chloroflexi, and Actinobacteria. Our study also revealed 92–100% increases in the abundance of C-degradation functional genes encoding starch, cellulose, and lignin decomposition pathways within active microbial community under warming. Statistical analyses identified significant positive correlations between Rh and the abundance of Proteobacteria and Actinobacteria, as well as expression levels of functional genes associated with lignin and cellulose decomposition pathways. Furthermore, our results suggested that short-term warming increased Rh through altering diversity, species composition, and C degradation functional genes of active microbial community providing insights into the influence of microbial communities on soil C-climate feedbacks under climate warming.

Active microbial community↗

DOE OSTI2020

Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores

Ru-based oxygen evolution reaction (OER) catalysts show significant promise for efficient water electrolysis, but rapid degradation poses a major challenge for commercial applications. In this work, we explore several Ru-based pyrochlores (A 2 Ru 2 O 7 , A = Y, Nd, Gd, Bi) as OER catalysts and demonstrate improved activity and stability of catalytic Ru sites relative to RuO 2 . Furthermore, we combine complementary experimental and theoretical analysis to understand how the A-site element impacts activity and stability under acidic OER conditions. Among the A 2 Ru 2 O 7 studied herein, we find that a longer Ru–O bond and a weaker interaction of the Ru 4d and O 2p orbitals compared with RuO 2 results in enhanced initial activity. We observe that the OER activity of the catalysts changes over time and is accompanied by both A-site and Ru dissolution at different relative rates depending on the identity of the A-site. Pourbaix diagrams constructed using density functional theory (DFT) calculations reveal a driving force for this experimentally observed dissolution, indicating that all compositions studied herein are thermodynamically unstable in acidic OER conditions. Theoretical activity predictions show consistent trends between A-site cation leaching and OER activity. These trends coupled with Bader charge analysis suggest that dissolution exposes highly oxidized Ru sites that exhibit enhanced activity. Overall, using the stability number (molO2 evolved/molRu dissolved) as a comparative metric, the A 2 Ru 2 O 7 materials studied in this work show substantially greater stability than a standard RuO2 and commensurate stability to some Ir mixed metal oxides. Finally, the insights described herein provide a pathway to enhanced Ru catalyst activity and durability, ultimately improving the efficiency of water electrolyzers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Active Sites in the Dealuminated Beta Zeolite-Supported Cobalt Catalyst for Non-Oxidative Ethane Dehydrogenation

Dispersed metal species in siliceous zeolites have been actively studied for non-oxidative dehydrogenation of ethane (NDE). Fundamental insights into the dynamics of metal species in zeolites under reaction conditions have rarely been explored. Herein, we report an atomic level understanding of the dynamics and activity of cobalt (Co) sites in dealuminated Beta zeolite (DeAl-BEA) for NDE during induction and reaction conditions with extensive characterization techniques such as diffuse reflectance UV–vis, solid state nuclear magnetic resonance and X-ray photoelectron, X-ray diffraction along with in situ Fourier transform infrared and X-ray absorption spectroscopy. For a catalyst with 0.5 mass % Co loading, tetrahedral Co 2+ mononuclear sites, di-coordinated to the zeolite framework and with two silanol groups in vicinity (i.e., (≡SiO) 2 Co(HO–Si≡) 2 ), form upon exposure to hydrogen during induction and persist through the NDE reaction. Increasing the Co loading to 3.0 mass % yielded Co sites with similar electronic and coordination structures but slightly elongated Co–O bonds. Upon cooling to room temperature, the Co sites persisted in the same coordination environment, though the disappearance of a feature in the Co K-edge near-edge region revealed changes in the active site’s electronic structure coinciding with modest shifts in bond lengths. The electronic structure and activity of (≡SiO) 2 Co(HO–Si≡) 2 sites were studied comparatively to a few other hypothetical Co 2+ coordination structures, using electronic structure calculations and microkinetic simulations. The simulations showed that NDE is controlled by β-hydride elimination following C–H bond activation and that Co-sites possessing flexibility because of neighboring silanol defects are more active. Interestingly, dinuclear Co–O–Co sites (i.e., (≡SiO)Co(HO–Si≡) 2 –O–(HO–Si≡) 2 Co(≡SiO)) were more active than the mononuclear (≡SiO) 2 Co(HO–Si≡) 2 sites because of favorable hydrogen bonding with the vicinal silanol groups. In conclusion, the present study bridges the gap between the knowledge acquired by ex-situ characterizations and the active sites under the reaction conditions in alkane dehydrogenation chemistry.

36 MATERIALS SCIENCE↗

DOE OSTI2021

In-Canal Assay of High Specific Activity 60 Co at the Advanced Test Reactor

Production of high specific activity (HSA) 60 Co has recently resumed at the Advanced Test Reactor (ATR) at the Idaho National Laboratory. The technical steps of performing in-canal assay of HSA 60 Co targets at the ATR are described herein. The HSA targets are assayed on a regular basis, between cycles at the ATR, in order to assess the progress of activation. The targets are also assayed at the conclusion of the irradiation in order to provide activity estimates for the distributor and to be used for safety and shipping evaluations. These target assay activities must take place in the ATR canal to provide sufficient radiological shielding. Furthermore, a specialized assay fixture is used in conjunction with custom 60 Co radiation standards to assess the irradiated target. The specific activity of each irradiated target was determined by first measuring the 60 Co standards to determine a sensitivity factor. Then, each irradiated target was measured, and the integrated measurement was multiplied by the sensitivity factor to determine the total activity of the irradiated target. Finally, a correction factor was determined to adjust the reported activity, accounting for differences in the physical geometries of the standards and targets. These methods were used to accurately assay the gross activity of nine irradiated 60 Co targets, two of which were delivered to the distributor where confirmatory hot-cell assays were performed verifying the accuracy of the in-canal assay method.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2021

Modelling multiple occurrences of activities during a day: An extension of the MDCEV model

The increased interest in time use among transport researchers has led to a search for flexible but tractable models of time use, such as Bhat's Multiple Discrete Continuous Extreme Value (MDCEV) model. MDCEV formulations typically model aggregate time allocation into different activity types during a given period, such as the amount of time spent working and shopping in a day. While these applications provide valuable insights into activity participation, they ignore disaggregate activity-episodes, that is the fact that people might split their total time spent working in multiple separate blocks, with breaks or other activities in between. Insights into this splitting into episodes are necessary for predicting trips and understanding time use satiation. We propose a modified MDCEV model where an activity-episode, rather than an activity type, is the basic choice alternative, using a modified utility function to capture the reduced likelihood of individuals performing a very large number of episodes of the same activity. Results from two large revealed preference datasets exhibit equivalent forecast accuracy between the traditional and proposed approach at an aggregate level, but the latter also provides insights on the number and duration of activity-episodes with significant accuracy.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Biphasic response of human iPSC-derived neural network activity following exposure to a sarin-surrogate nerve agent

Organophosphorus nerve agents (OPNA) are hazardous environmental exposures to the civilian population and have been historically weaponized as chemical warfare agents (CWA). OPNA exposure can lead to several neurological, sensory, and motor symptoms that can manifest into chronic neurological illnesses later in life. There is still a large need for technological advancement to better understand changes in brain function following OPNA exposure. The human-relevant in vitro multi-electrode array (MEA) system, which combines the MEA technology with human stem cell technology, has the potential to monitor the acute, sub-chronic, and chronic consequences of OPNA exposure on brain activity. However, the application of this system to assess OPNA hazards and risks to human brain function remains to be investigated. In a concentration-response study, we have employed a human-relevant MEA system to monitor and detect changes in the electrical activity of engineered neural networks to increasing concentrations of the sarin surrogate 4-nitrophenyl isopropyl methylphosphonate (NIMP). We report a biphasic response in the spiking (but not bursting) activity of neurons exposed to low (i.e., 0.4 and 4 μM) versus high concentrations (i.e., 40 and 100 μM) of NIMP, which was monitored during the exposure period and up to 6 days post-exposure. Regardless of the NIMP concentration, at a network level, communication or coordination of neuronal activity decreased as early as 60 min and persisted at 24 h of NIMP exposure. Once NIMP was removed, coordinated activity was no different than control (0 μM of NIMP). Interestingly, only in the high concentration of NIMP did coordination of activity at a network level begin to decrease again at 2 days post-exposure and persisted on day 6 post-exposure. Notably, cell viability was not affected during or after NIMP exposure. Also, while the catalytic activity of AChE decreased during NIMP exposure, its activity recovered once NIMP was removed. Gene expression analysis suggests that human iPSC-derived neurons and primary human astrocytes resulted in altered genes related to the cell’s interaction with the extracellular environment, its intracellular calcium signaling pathways, and inflammation, which could have contributed to how neurons communicated at a network level.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Abstract To achieve efficient ammonia synthesis via electrochemical nitrogen reduction reaction (NRR), a qualified catalyst should have both high specific activity and large active surface area. However, integrating these two merits into one single material remains a big challenge due to the difficulty in balancing multiple reaction intermediates. Here, it is demonstrated that the boron‐analogues of MXenes, namely “MBenes”, could cope with the challenge and achieve the high activity and large reaction region simultaneously toward NRR. Using extensive density functional theory computations and taking 16 MBenes as representatives, it is identified that seven MBenes (CrB, MoB, WB, Mo 2 B, V 3 B 4 , CrMnB 2 , and CrFeB 2 ) not only have intrinsic basal plane activity for NRR with limiting potentials ranging from −0.22 to −0.82 V, but also possess superior capability of suppressing the competitive hydrogen evolution reaction. Particularly, different from the MXenes whose surface oxidation may block the active sites, once oxidized, these MBenes can catalyze NRR via the self‐activating process, reducing O*/OH* into H 2 O* under reaction conditions, and favoring the N 2 electroreduction. As a result, the exceptional activity and selectivity, high active area (≈10 19 m −2 ), and antioxidation nature render these MBenes as pH‐universal catalysts for NH 3 production without introducing any dopants and defects.

Guo, Xiangyu↗

DOE OSTI2024

Propane Dehydrogenation on Pt x Zn y Active Sites in Silicalite‐1

Abstract The improvement of Pt‐based catalysts for propane dehydrogenation (PDH) has progressed by recent investigations that have identified Zn as a promising promoter for Pt subnanometer catalysts. It is desirable to gain insights into the structure, stability, and activity of such active sites and the factors that influence them, such as Zn : Pt ratio, Pt coordination and nuclearity. Here, we employ density functional theory and microkinetic simulations to investigate the stability of Pt x Zn y ( x =1–3, y=0–3) active sites grafted on silanols of Silicalite‐1 and the PDH activity of Pt. We find that the coordination of a Pt atom to a nest of grafted Zn(II) atoms increases the stability of the Pt 1 Zn y sites, whose activity is similar for y=0–2 and drops dramatically for y>2. We further demonstrate, via linear scaling relations and microkinetic simulations, that the turnover frequency obeys a volcano law as a function of propylene binding strength. The Pt 2 Zn 1 and Pt 3 Zn 1 sites are stable and exhibit activity similar to Pt 1 Zn 2 , but only Pt 1 Zn 2 manifests reaction kinetics consistent with experimental data, strongly suggesting the active site composition in the synthesized catalyst samples. The methodology presented here suggests a general strategy for deducing active site information such as composition through simple kinetic experiments.

Liu, Yilang↗

DOE OSTI2024

Propane Dehydrogenation on Pt x Zn y Active Sites in Silicalite‐1

Liu, Yilang↗

DOE OSTI2021

Single‐Atomic Site Catalyst with Heme Enzymes‐Like Active Sites for Electrochemical Sensing of Hydrogen Peroxide

Abstract Heme enzymes, with the pentacoordinate heme iron active sites, possess high catalytic activity and selectivity in biosensing applications. However, they are still subject to limited catalytic stability in the complex environment and high cost for broad applications in electrochemical sensing. It is meaningful to develop a novel substitute that has a similar structure to some heme enzymes and mimics their enzyme activities. One emerging strategy is to design the Fe‐N‐C based single‐atomic site catalysts (SASCs). The obtained atomically dispersed Fe‐N x active sites can mimic the active sites of heme enzymes effectively. In this work, a SASC (Fe‐SASC/NW) is synthesized by doping single iron atoms in polypyrrole (PPy) derived carbon nanowire via a zinc‐atom‐assisted method. The proposed Fe‐SASC/NW shows high heme enzyme‐like catalytic performance for hydrogen peroxide (H 2 O 2 ) with a specific activity of 42.8 U mg −1 . An electrochemical sensor based on Fe‐SASC/NW is developed for the detection of H 2 O 2 . This sensor exhibits a wide detection concentration range from 5.0 × 10 −10 m to 0.5 m and an excellent limit of detection (LOD) of 46.35 × 10 −9 m . Such excellent catalytic activity and electrochemical sensing sensitivity are attributed to the isolated Fe‐N x active sites and their structural similarity with natural metalloproteases.

Ding, Shichao↗