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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stability and Performance of 3d Transition Metal Carbo‐Sulfides: A Density Functional Theory Exploration for Li‐Ion Battery Anodes

As the demand for high-performance and reliable energy storage devices continues to rise, identifying new anode materials is crucial for advancing Li-ion battery (LIB) technology. Inspired by recent experimental breakthroughs in synthesizing two-dimensional transition metal carbo-chalcogenides (2D-TMCCs), density functional theory calculations are performed to systematically explore their sulfide variants (TM 2 S 2 C) spanning all 3d transition metals in three possible phases. Through comprehensive evaluations of thermodynamic, dynamic, mechanical, and thermal stabilities, seven stable 2D-TMCC candidates are identified, four of which exhibit superior battery performance. Notably, V-based 2D-TMCCs across all three phases deliver moderate open-circuit voltages (OCV), efficient Li diffusion, and substantial capacities, making them promising candidates for industrial applications without requiring specific phase controls. A Cr-based 2D-TMCC (with sulfur atoms above carbon atoms) offers the highest capacity of 515.40 mAh g −1 , the lowest Li diffusion barrier, and an optimal OCV, highlighting its appealing potential as an anode material for LIBs. Furthermore, significant Li–Li spacing and pronounced electron delocalization in these four 2D-TMCCs suggest a reduced risk of dendrite formation. This work expands the 2D-TMCC family and identifies up-and-coming candidates for next-generation LIB anodes.

anode materials↗
DOE OSTI2021

Self-Anchored Platinum-Decorated Antimony-Doped-Tin Oxide as a Durable Oxygen Reduction Electrocatalyst

The lifetime of commercial Proton Exchange Membrane Fuel Cells (PEMFCs) is circumscribed by the insufficient durability of commercial catalysts. The use of metal oxide supports in place of carbon significantly increases electrocatalyst durability. Herein, following density functional theory (DFT) predictions of improved Platinum (Pt) stability on antimony doped tin oxide (ATO) supports, we synthesized ATO whose morphology and crystal structure was engineered using a Pt anchoring technique. X-ray photoelectron spectroscopy (XPS) indicated that the Pt anchor sites aided in the reduction of Pt precursors to Pt on the ATO surface. X-ray absorption near-edge spectroscopy (XANES) revealed the existence of strong-metal-support interactions (SMSI) between Pt and ATO. The combination of SMSI and high control over Pt dispersion enabled the Pt/Pt-aerogel-ATO (Pt supported on aerogel ATO with Pt anchor sites) electrocatalyst to achieve 2x the area specific activity of Pt/C in ex-situ testing. In a H 2 /air PEMFC Pt/Pt-aerogel-ATO cathodes enabled 20% higher peak power density and <1/6 the loss of active surface area as compared to Pt/C. Notably, in a PEMFC under rigorous potential cycling, the Pt/Pt-aerogel-ATO retained its initial peak power density as opposed to a 58% loss for Pt/C. Further, cost models indicate that Pt/Pt-aerogel-ATO is 26% less expensive than Pt/C over its useful lifetime.

25 ENERGY STORAGE↗
DOE OSTI2020

Stability and Control of Burning Tokamak Plasmas with Resistive Walls (Second Year Report/ Final Report)

This research will focus on quantitative prediction of the stability, control, and equilibrium state evolution in toroidal burning plasmas. The stability of long pulse burning plasmas is highly sensitive to the physics of resonant layers in the plasma, sources of momentum and ow, kinetic effects of energetic particles, and boundary conditions at the wall, including feedback control and error fields. In ITER in particular, the low toroidal ow equilibrium state, sustained primarily by energetic alpha particles from fusion reactions, will require the consideration of all of these key elements to predict quantitatively the stability and evolution. The principal investigators on this proposal are leading experts in the relevant theoretical and computational areas, and aim to perform computations guided by analytic modeling, to address this physics in realistic configurations. The overall goal is to understand the key physics mechanisms that describe resistive toroidal burning plasmas, surrounded by a resistive wall, under active feedback control. With the physics of the energetic ions, resonant layers, resistive wall, and toroidal momentum transport included, this study will extend from recent publications in theory and simulation of individual effects and move toward predictive modeling for burning plasmas.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Stability and Control of Burning Tokamak Plasmas with Resistive Walls (Final Report)

This research has focused on quantitative prediction of the stability, control, and equilibrium state evolution in toroidal burning plasmas. The stability of long pulse burning plasmas is highly sensitive to the physics of resonant layers in the plasma, sources of momentum and flow, kinetic effects of energetic particles, and boundary conditions at the wall, including feedback control and error fields. In ITER in particular, the low toroidal flow equilibrium state, sustained primarily by energetic alpha particles from fusion reactions, will require the consideration of all of these key elements to predict quantitatively the stability and evolution. The principal investigators on this proposal are leading experts in the relevant theoretical and computational areas, and aimed to perform computations guided by analytic modeling, to address this physics in realistic configurations. The overall goal is to understand the key physics mechanisms that describe resistive toroidal burning plasmas, surrounded by a resistive wall, under active feedback control. With the physics of the energetic ions, resonant layers, resistive wall, and toroidal momentum transport included, this study will extend from recent publications in theory and simulation of individual effects and move toward predictive modeling for burning plasmas.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Designed Iron Single Atom Catalysts for Highly Efficient Oxygen Reduction Reaction in Alkaline and Acid Media

Abstract Single atom catalysts (SACs) have attracted much attentions due to their advantages of high catalysis efficiency and excellent selectivity. However, for industrial applications, synthesis of SACs in large and practical quantities is very important. The challenge is to develop synthesis methods with controllability and scalability. Herein, a well‐characterized and scalable method is demonstrated to synthesize atomically dispersed iron atoms coordinated with nitrogen on graphene, SAFe @ NG, with high atomic loading (≈4.6 wt%) through a one‐pot pyrolysis process. The method is scalable for the fabrication of Fe SACs with high quantities. The Fe–N–G catalyst exhibits high intrinsic oxygen reduction reaction (ORR) performance, reaching half potential of 0.876 and 0.702 V in alkaline and acidic solutions, respectively, with excellent microstructure stability. Furthermore, the density functional theory (DFT) simulation confirms that the Fe atoms in coordination with four nitrogen atoms, FeN4, in graphene is the active center for the 4‐electron ORR process. This work demonstrates an efficient design pathway for single atom catalysts as highly active and stable electrocatalysts for high‐performance ORR applications.

Zhao, Shiyong↗
DOE OSTI2026

Ferromagnetic Interlayer Exchange Coupling in a Few Layers of CrSBr on a Gold Thin Film

Abstract The two-dimensional character of van der Waals magnets allows for efficient control of their properties via proximity effects and electrical stimuli, making them promising candidates for application in spin electronics. We use spin-polarized low-energy electron microscopy to directly image the magnetic texture of thin CrSBr on top of a Au film, discovering a ferromagnetic ground state. We argue that the stabilization of the ferromagnetic ordering─as compared to the conventional antiferromagnetic one─is obtained via electron transfer from the Au film to the CrSBr flakes, in agreement with ab initio density functional theory calculations. Reflected-electron spectroscopy shows clear differences in the unoccupied density of states between a few layers of CrSBr on Au and bulk CrSBr, pointing toward electronic band structure modification in thin CrSBr. This work sheds light on the possibility of tuning the magnetic properties of two-dimensional magnets via substrate engineering.

Bosma, Rixt [University of Groningen , , ,]↗
DOE OSTI2022

Functionalization of Electrodes with Tunable [EMIM] x [Cl] x +1 – Ionic Liquid Clusters for Electrochemical Separations

Functionalization of electrodes with clusters of hydrophobic molecules may improve the energy efficiency and selectivity of electrochemical separations by modulating the desolvation process occurring at the interface. Ionic liquids (IL), which have a broad range of compositions and properties, are potential candidates for controlling the transport, desolvation, and adsorption of target ions at electrochemical interfaces. We report a joint experimental and theoretical investigation of the structure, stability, and selective adsorption properties of the IL clusters 1-ethyl-3-methylimidazolium chloride [EMIM] x [Cl] x+1 - (x = 1 – 10) and demonstrate their ability to adsorb and separate ions from solution. The structure and stability of the IL clusters are determined experimentally using high-mass-resolution electrospray ionization mass spectrometry, collision-induced dissociation, and negative ion photoelectron spectroscopy. Global optimization theory and ab initio molecular dynamics simulations provide molecular-level insight into the bonding and structural fluxionality of these species. Ion soft landing is used to selectively functionalize the surface of highly oriented pyrolytic graphite (HOPG) working electrodes with [EMIM] 1 [Cl] 2 - , [EMIM] 3 [Cl] 4 - , and [EMIM] 5 [Cl] 6 - clusters. Kelvin probe microscopy provides insight into the relative stability of the clusters on HOPG and their effect on the work function of IL-functionalized electrodes. Cyclic voltammetry measurements reveal irreversible adsorption of Fe(CN) 6 4-/3- anions during redox cycling, while electrochemical impedance spectroscopy indicates a substantial decrease in the electron transfer resistance of the IL-functionalized electrodes due to adsorption of Fe(CN) 6 4-/3- . Overall, our findings demonstrate that IL clusters with different size and stoichiometry may be used to increase the efficiency of electrochemical separations, opening new horizons in selective electrode functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Automatically adaptive stabilized finite elements and continuation analysis for compaction banding in geomaterials

Under compressive creep, viscoplastic solids experiencing internal mass transfer processes can accommodate singular cnoidal wave solutions as material instabilities at the stationary wave limit. These instabilities appear when the loading rate is significantly faster than the material's capacity to diffusive internal perturbations, leading to localized failure features (e.g., cracks and compaction bands). These cnoidal waves, generally found in fluids, have strong nonlinearities that produce periodic patterns. Due to the singular nature of the solutions, the applicability of the theory is currently limited. Additionally, practical simulation tools require proper regularization to overcome the challenges that singularity induces. We focus on the numerical treatment of the governing equation using a nonlinear approach building on a recent adaptive stabilized finite element method. This automatic refinement method provides an error estimate that drives mesh adaptivity, a crucial feature for the problem at hand. We compare the performance of this adaptive strategy against analytical and standard finite element solutions. We then investigate the sensitivity of the diffusivity ratio, the parameter controlling the process, and identify multiple possible solutions with several stress peaks. We also show the evolution of the spacing between peaks for all solutions as a function of that parameter.

42 ENGINEERING↗
DOE OSTI2021

Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations

Quantifying the surface transport properties of tungsten (W) is of prime importance to understand the formation of nano-fuzz in fusion plasma-facing conditions. The stability and mobility of W adatom clusters (W n , n = 2-9) on the W(110) surface has been investigated by computer simulations, including ab initio calculations using density functional theory (DFT) and molecular statics (MS) simulations with multiple W interatomic potentials. The DFT results demonstrate that the sequential binding energy generally increases with number of W adatoms, except for the 5 th and 7 th W adatoms. The most common elemental migration steps of W n (n>2) clusters are observed to consist of monomer and dimer hops, while larger W n clusters can also diffuse by dissociation and recombination of smaller clusters. The threshold migration energy of W 9 is the highest, then followed by W 8 , W 4 , and W 6 , while W 3 , W 5 , and W 7 have similar migration energies. Compared to DFT, each interatomic potential evaluated overestimates the binding energies of W n clusters. Additionally, the embedded-atom potential developed by Juslin and Wirth adequately predicts the threshold migration energy of W n (n>2) clusters, although it predicts different underlying migration mechanisms. The results show that interaction mechanism between W adatoms controls the stability and mobility of W n clusters on the W(110) surface.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Direct Characterization of Type-I Band Alignment in 2D Ruddlesden–Popper Perovskites

2D Ruddlesden–Popper halide perovskites have attracted considerable attention due to their desirable optoelectronic properties, high chemical and structural tunability, and improved environmental stability. However, the understanding of their structure–properties relationships is still limited. In particular, the energy level positions and band alignments at interfaces involving these materials, which are important features to control in the context of any applications, are still under debate. Here, the electronic structure of high-purity films of BA 2 MA n-1 Pb n I 3n+1 for n = 1–5 (where BA stands for butylammonium and MA for methylammonium) is investigated, using optical absorption, ultraviolet, and inverse photoemission spectroscopies, and density functional theory calculations. Further, this study determines the ionization energy and electron affinity of each compound and demonstrates a type-I band alignment for the BA 2 MA n-1 Pb n I 3n+1 series. This study further describes the evolution of the exciton binding energy as a function of the thickness of the inorganic layers.

2D Ruddlesden–Popper perovskites↗
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Lewis Acid Site Engineering in Chromite Spinels Orchestrated Surface Reconstruction and Surpasses RuO 2 in Oxygen Evolution

Atomic-scale engineering of chromite spinels featuring redox-active tetrahedral A-sites and strong Cr–O covalency offers a promising route to superior platinum-group-metal-free oxygen evolution reaction (OER) catalysts. However, comprehensive studies addressing how cation substitution influences surface chemistry and governs OER activity and durability in chromite spinels remain limited. Here, in this work, a systematic investigation of the multicationic chromite series Ni x Fe y Cr 3−x−y O 4 is presented, identifying composition-dependent Lewis acidity as a descriptor of superior OER performance. It is further demonstrated that tuning surface acidity directly controls dynamic reconstruction processes and lattice-oxygen participation during spinel-based electrocatalysis. Following activation, the optimized Ni 0.8 Fe 0.3 Cr 1.9 O 4 catalyst delivers a current density of 10 mA cm −2 at an overpotential of 235 mV, surpassing RuO 2 , with excellent long-term stability. Integrating microscopic and spectroscopic analysis with operando impedance spectroscopy, it shows that activation generates an oxyhydroxide overlayer and reveals a previously unrecognized link between surface Lewis acidity and the growth kinetics and activity of these shells. Density functional theory calculations indicate that Fe incorporation at octahedral sites raises the O 2p-band center and lowers oxygen-vacancy formation energy, promoting lattice-oxygen activation and triggering reconstruction, yielding enhanced OER. This work integrates cation-driven surface-acidity modulation, acidity-governed reconstruction, and OER activity enhancement into a unified predictive framework for designing earth-abundant spinel-based catalysts.

operando impedance spectroscopy↗
DOE OSTI2020

First-principles study and experimental characterization of metal incorporation in germanium telluride

Germanium telluride is a well-known phase change material (PCM) used in non-volatile memory cells and radio frequency switches. Controlling the properties of GeTe for improved PCM device performance has sometimes been achieved by doping and/or alloying with metals, often at concentrations greater than 10 at. % and using non-equilibrium methods. Here, since switching PCMs between the low-resistance crystalline and high-resistance amorphous states requires a heating cycle, the stability of metal-incorporated GeTe (Ge 0.5–x M x Te 0.5 ) films is also critical to practical implementation of these materials in electronic and optoelectronic devices. In this work, we use both density-functional theory and experimental characterization methods to probe the solubility and critical properties of Ge 0.5–x M x Te 0.5 films. Using first-principles calculations, we determine the enthalpy of formation for GeTe with 2.08, 4.17, and 6.25 at. % of Cu, Fe, Mn, Mo, and Ti and show trends between the stability of the Ge 0.5–x M x Te 0.5 systems and the atomic position, composition, and distribution of the metal atoms in the GeTe matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of chemical disorder and spin-orbit coupling on the electronic-structure and Fermi-surface topology of YbSb-based monopnictides

Here, in this work, we study the influence of disorder on the electronic structure of YbSb—a rare-earth monopnictide featuring a simple rocksalt (B1) crystal structure and a well-defined Fermi-surface topology—by employing first-principles density-functional theory. We focus on chemical disorder introduced through Te and Al doping, selected based on their thermodynamic stability in alloyed configurations, to understand how such perturbations modify the electronic states of YbSb. Our results indicate that Te doping predominantly introduces electronlike states at the 𝑋 and 𝐿 points, while Al doping leads to a suppression of holelike states at Γ, effectively driving the system from a semimetallic state to one characterized by very narrow-gap behavior at Γ. This modulation of the Fermi surface, particularly the reduction of central hole pockets at Γ, plays a central role in altering interpocket scattering—a mechanism critical for tuning quantum transport properties, including superconductivity. This disorder-driven modulation of the Fermi surface, particularly the suppression of central hole pockets at Γ, controls interpocket scattering, which is essential for optimizing quantum transport properties, including superconductivity. Our results show that disorder can be effectively used for engineering band topology, thereby tuning quantum related response through a tailored electronic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Tailoring the Near-Surface Environment of Rh Single-Atom Catalysts for Selective CO 2 Hydrogenation

For this study, we used a combination of experimental spectroscopies, density functional theory calculations, and CO 2 hydrogenation studies to investigate the effects of modifying single-atom Rh 1 /TiO 2 catalysts with functionalized phosphonic acid monolayers. We found that the deposition of specific amine-functionalized ligands resulted in an ~8× increase in site-specific CO 2 reduction turnover frequency at 150 °C and a ~2× increase at 250 °C. On-stream stability also improved following ligand deposition. The effect of the modifier on reactivity was highly sensitive to the proximity of the amine functional group to the surface, which was controlled by adjusting the length of the phosphonic acid tail. Furthermore, deposition of alkyl phosphonic acids without an amine functional group resulted in blocked CO 2 adsorption and a near-complete loss of catalytic activity. Infrared spectroscopy studies suggested that the amine group provided binding sites for CO 2 that enabled hydrogenation when the amine was positioned near a Rh1 site. Phosphonic acid-modified catalysts also exhibited high selectivity to CO over the series product methane; the selectivity effect was traced to modification of the Rh1 sites to favor CO desorption. Phosphonic acid deposition resulted in 80–90% loss of accessible Rh1 sites, likely due to blocking by tail groups. However, even with the loss of sites, under low-temperature reaction conditions, the rates of CO 2 hydrogenation were improved with the coatings, indicating that the remaining sites are highly efficient. Organic functionalization of the supports for atomically dispersed catalysts offers the opportunity to precisely control the positioning of functional groups in the vicinity of a well-defined active site, potentially enabling an additional level of control over active site design.

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

Disruption event characterization and forecasting in tokamaks

Disruption prediction and avoidance is a critical need for next-step tokamaks, such as ITER. Disruption Event Characterization and Forecasting (DECAF) research fully automates analysis of tokamak data to determine chains of events that lead to disruptions and to forecast their evolution allowing sufficient time for mitigation or complete avoidance of the disruption. Disruption event chains related to local rotating or global magnetohydrodynamic (MHD) modes and vertical instability are examined with warnings issued for many off-normal physics events, including density limits, plasma dynamics, confinement transitions, and profile variations. Along with Greenwald density limit evaluation, a local radiative island power balance theory is evaluated and compared to the observation of island growth. Automated decomposition and analysis of rotating tearing modes produce physical event chains leading to disruptions. A total MHD state warning model comprised of 15 separate criteria produces a disruption forecast about 180 ms before a standard locked mode detector warning. Single DECAF event analyses have begun on KSTAR, MAST, and NSTX/-U databases with thousands of shot seconds of device operation using from 0.5 to 1 × 10 6 tested sample times per device. An initial multi-device database comparison illustrates a highly important result that plasma disruptivity does not need to increase as βN increases. Global MHD instabilities, such as resistive wall modes (RWMs), can give the briefest time period of warning before disruption compared to other physics events. In an NSTX database with unstable RWMs, the mode onset, loss of boundary and current control, and disruption event warnings are found in all cases and vertical displacement events are found in 91% of cases. An initial time-dependent reduced physics model of kinetic RWM stabilization created to forecast the disruption chain predicts instability 84% of the time for experimentally unstable cases with a relatively low false positive rate. Instances of the disruption event chain analysis illustrate dynamics including H–L back transitions for rotating MHD and global RWM triggering events. Furthermore, disruption warnings are issued with sufficient time before the disruption (on transport timescales) to potentially allow active profile control for disruption avoidance, active mode control, or mitigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Designed Spin‐Texture‐Lattice to Control Anisotropic Magnon Transport in Antiferromagnets

Abstract Spin waves in magnetic materials are promising information carriers for future computing technologies due to their ultra‐low energy dissipation and long coherence length. Antiferromagnets are strong candidate materials due, in part, to their stability to external fields and larger group velocities. Multiferroic antiferromagnets, such as BiFeO 3 (BFO), have an additional degree of freedom stemming from magnetoelectric coupling, allowing for control of the magnetic structure, and thus spin waves, with the electric field. Unfortunately, spin‐wave propagation in BFO is not well understood due to the complexity of the magnetic structure. In this work, long‐range spin transport is explored within an epitaxially engineered, electrically tunable, 1D magnonic crystal. A striking anisotropy is discovered in the spin transport parallel and perpendicular to the 1D crystal axis. Multiscale theory and simulation suggest that this preferential magnon conduction emerges from a combination of a population imbalance in its dispersion, as well as anisotropic structural scattering. This work provides a pathway to electrically reconfigurable magnonic crystals in antiferromagnets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces

Understanding the nature of active sites is central to controlling (electro)catalytic activity. Here we employed surface X-ray scattering coupled with density functional theory and surface-enhanced infrared absorption spectroscopy to examine the oxygen evolution reaction on RuO 2 surfaces as a function of voltage. At 1.5 V RHE , our results suggest that there is an –OO group on the coordinatively unsaturated ruthenium (Ru CUS ) site of the (100) surface (and similarly for (110)), but adsorbed oxygen on the Ru CUS site of (101). Density functional theory results indicate that the removal of –OO from the Ru CUS site, which is stabilized by a hydrogen bond to a neighbouring –OH (–OO–H), could be the rate-determining step for (100) (similarly for (110)), where its reduced binding on (100) increased activity. A further reduction in binding energy on the Ru CUS site of (101) resulted in a different rate-determining step (–O + H 2 O – (H + + e - ) → –OO–H) and decreased activity. Our study provides molecular details on the active sites, and the influence of their local coordination environment on activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗