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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Information Science in High Energy Physics at the Large Hadron Collider (Final Report-QuantISED)

We pursue scientific research at the interface of High Energy Physics and Quantum Information Science. This includes studies of thermal radiation and quantum entanglement in high-energy collisions at the Large Hadron Collider (LHC), with special emphasis on entanglement entropy and the Higgs boson. This project has also been extended to include quantum entanglement and charged current weak interactions using Fermilab results. And most recently, we have begun tests of the temporal entanglement using LHC data. Collider experiments such as proton-proton collisions at the LHC yield hadrons that exhibit an exponential behavior at low transverse momenta. This surprising behavior is seen in data from both the ATLAS and CMS collaborations. We attribute this phenomenon to quantum entanglement between the regions in the nucleon wave function. The exponential component to the transverse momentum distribution is a result of thermal radiation that is akin to Hawking or Unruh radiation that should exist at the event horizon of astrophysical black holes and neutron stars. The Principal Investigator, in collaboration with a theoretical physicist at Stony Brook University and Brookhaven National Laboratory, and with Yale University students, has shown evidence for this thermal radiation in several production and decay processes in the ATLAS and CMS data, and its connection to entanglement entropy (O.K. Baker and D.E Kharzeev, Phys. Rev. D 98, 054007 (2018)), including even the Higgs boson sector. Interestingly, this thermal behavior is also seen in momentum distributions of charged current weak interactions according to our studies. These findings suggest a deep connection between quantum entanglement (entanglement entropy) and thermalization in both hadron collisions at the energy frontier and neutrino scattering at the intensity frontier. We have confirmed the proposed relation between the effective temperature and the hard-scattering scale at lower energies using the most recent LHC data for the following systems: Higgs bosons, top quarks, and charged hadrons. Additionally, we have results for hadron production in neutrino scattering from nuclei using Fermilab weak interaction data. This study is carried out using data from the MINERvA collaboration. In those cases where entanglement is expected, there is an exponential component to the momentum distribution, while this component is absent in those processes where no entanglement is expected. This research thus tests the hypothesis about a link between quantum entanglement and thermalization in strong and weak interactions. See Phys Lett B 811, 135948 (2020). We also initiated research applying a quantum search algorithm (Grover's Algorithm) to LHC data. This quantum algorithm was used to show how rare events in LHC data can be searched for in large, unsorted databases, with quadratic speedup compared to classical search algorithms on classical computers. See "Application of a Quantum Search Algorithm to High- Energy Physics Data at the Large Hadron Collider", arXiv:2010.00649 [quant-ph].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Magnetic order in the two-dimensional metal-organic framework manganese pyrazinecarboxylate with Mn-Mn dimers

The magnetic properties of [Mn(pyrazinecarboxylate) 2 ] n , empirical formula C 10 H 6 MnN 4 O 4 , are investigated through susceptibility, heat capacity, and neutron scattering measurements. The structure consists of Mn-Mn dimers linked on a distorted 2D hexagonal structure. The weak out-of-plane interactions create a quasi-2D magnetic material within the larger three-dimensional metal-organic framework structure. Here, we show that this material undergoes a two-stage magnetic transition, related to the low dimensionality of the Mn lattice. First, at 5 K, which is assigned to the initial development of short-range order in the 2D layers. This is followed by long-range order at 3.3 K. Applied field measurements reveal the potential to induce magnetic transitions in moderately small fields of ~2 T. Neutron powder diffraction enabled the determination of a unique magnetic space group P2 1 '/c (No. 14.77) at 1.5 K. This magnetic structure consists of antiferromagnetically coupled Mn-Mn dimers with spins principally along the out-of-plane $a$ axis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pressure-Dependent Magnetic Properties of Quasi-2D Cr 2 Si 2 Te 6 and Mn 3 Si 2 Te 6

Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipulation of the superexchange mechanism, which can give rise to novel magnetic behavior. Here, using hydrostatic pressure as a disorderless means to manipulate the interlayer coupling, we applied pressure on two quasi-2D sister compounds, namely, Cr 2 Si 2 Te 6 (CST) and Mn 3 Si 2 Te 6 (MST), up to ~1 GPa. Magnetic property measurements with the application of pressure revealed that the ferromagnetic transition temperature decreases in CST, while the opposite occurs for the ferrimagnetic MST. In MST, magnetization decreases with the increase in pressure, and such a trend is not clearly observed within the pressure range studied for CST. The overall pressure effect on magnetic characteristics such as exchange couplings and magnetic anisotropy energies is also examined theoretically using density functional theory. Exchange coupling in MST is strongly frustrated, and the first nearest neighbor interaction is the most dominant of the components with the strongest pressure dependence. In CST, the exchange coupling parameters exhibit very little dependence on pressure. This combined experimental and theoretical work has the potential to expand to other relevant quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Legionella effector MavC targets the Ube2N~Ub conjugate for noncanonical ubiquitination

The bacterial effector MavC modulates the host immune response by blocking Ube2N activity employing an E1-independent ubiquitin ligation, catalyzing formation of a γ-glutamyl-ε-Lys (Gln40 Ub -Lys92 Ube2N ) isopeptide crosslink using a transglutaminase mechanism. Here we provide biochemical evidence in support of MavC targeting the activated, thioester-linked Ube2N~ubiquitin conjugate, catalyzing an intramolecular transglutamination reaction, covalently crosslinking the Ube2N and Ub subunits effectively inactivating the E2~Ub conjugate. Ubiquitin exhibits weak binding to MavC alone, but shows an increase in affinity when tethered to Ube2N in a disulfide-linked substrate that mimics the charged E2~Ub conjugate. Crystal structures of MavC in complex with the substrate mimic and crosslinked product provide insights into the reaction mechanism and underlying protein dynamics that favor transamidation over deamidation, while revealing a crucial role for the structurally unique insertion domain in substrate recognition. This work provides a structural basis of ubiquitination by transglutamination and identifies this enzyme’s true physiological substrate.

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

Photon pumping in a weakly-driven quantum cavity–spin system

Highlights: • We study photon frequency conversion in a driven spin coupled to a cavity mode. • Quantized frequency conversion is excpected in the strong-drive adiabatic limit. • A new photon pumping effect is established in the accessible weak drive regime. • Pumping is linked to the delocalization of the corresponding Floquet states. • Quantum coherence is preserved in both the strong and ultraweak-drive limits. We investigate the photon pumping effect in a topological model consisting of a periodically driven spin-1/2 coupled to a quantum cavity mode out of the adiabatic limit. In the strong-drive adiabatic limit, a quantized frequency conversion of photons is expected as the temporal analog of the Hall current. We numerically establish a novel photon pumping phenomenon in the experimentally accessible nonadiabatic driving regime for a broad region of the parameter space. The photon frequency conversion efficiency exhibits strong fluctuations and high efficiency that can reach up 80% of the quantized value for commensurate frequency combinations. We link the pumping properties to the delocalization of the corresponding Floquet states which display multifractal behavior as the result of hybridization between localized and delocalized sectors. Finally we demonstrate that the quantum coherence properties of the initial state are preserved during the frequency conversion process in both the strong and ultra-weak-drive limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

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

Entropy production fluctuations encode collective behavior in active matter

We derive a general lower bound on distributions of entropy production in interacting active matter systems. The bound is tight in the limit that interparticle correlations are small and short-ranged, which we explore in four canonical active matter models. In all models studied, the bound is weak where collective fluctuations result in long-ranged correlations, which subsequently links the locations of phase transitions to enhanced entropy production fluctuations. We develop a theory for the onset of enhanced fluctuations and relate it to specific phase transitions in active Brownian particles. Furthermore, we also derive optimal control forces that realize the dynamics necessary to tune dissipation and manipulate the system between phases. In so doing, we uncover a general relationship between entropy production and pattern formation in active matter, as well as ways of controlling it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nonlinear Response of Atmospheric Blocking to Early Winter Barents–Kara Seas Warming: An Idealized Model Study

Wintertime Ural blocking (UB) has been shown to play an important role in cold extremes over Eurasia, and thus it is useful to investigate the impact of warming over the Barents–Kara Seas (BKS) on the behavior of Ural blocking. In our study the response of UB to stepwise tropospheric warming over the BKS is examined using a dry dynamic core model. Nonlinear responses are found in the frequency and local persistence of UB. The frequency and local persistence of the UB increase with the strength of BKS warming in a less strong range and decrease with the further increase of BKS warming, which is linked to the UB propagation influenced by upstream background atmospheric circulation. For a weak BKS warming, the UB becomes more persistent due to its less westward movement associated with intensified upstream zonal wind and meridional potential vorticity gradient (PVy) in the North Atlantic mid-high latitudes, which corresponds to a negative height response over the North Atlantic high latitudes. When BKS warming is strong, a positive height response appears in the early winter stratosphere, and its subsequent downward propagation leads to a negative NAO response or increased Greenland blocking events, which reduces zonal wind and PVy in the high latitudes from North Atlantic to Europe, thus enhancing the westward propagation of UB and reducing its local persistence. The transition to the negative NAO phase and the retrogression of UB are not found when numerically suppressing the downward influence of weakened stratospheric polar vortex, suggesting a crucial role of the stratospheric pathway in nonlinear responses of UB to the early winter BKS warming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Kramers nodal line in the charge density wave state of YTe 3 and the influence of twin domains

Recent studies have focused on the relationship between charge density wave (CDW) collective electronic ground states and nontrivial topological states. YTe 3 , a nonmagnetic quasi-two-dimensional chalcogenide, has been reported to exhibit a CDW state below 334 K. Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), we establish that YTe 3 is a CDW-induced Kramers nodal line (KNL) metal, a recently proposed topological state of matter. Scanning tunneling microscopy and low energy electron diffraction reveal two orthogonal domains, each with a unidirectional CDW and a similar wave vector (𝐪 CDW ). When the influence of twin domains is considered, the effective band structure (EBS) computations that utilize DFT-calculated bands using a noncentrosymmetric structure determined by x-ray crystallography, show excellent agreement with ARPES. The noncentrosymmetry of YTe 3 is established by Raman spectroscopy. The Fermi surface and ARPES intensity plots show weak shadow bands displaced by 𝐪 CDW from the main bands. Furthermore, these are linked to CDW modulation, as the EBS calculation confirms. Bilayer split main and shadow bands suggest the existence of crossings, according to theory and experiment. DFT bands, including spin-orbit coupling, indicate existence of a KNL along the Σ direction from multiple crossings of bands dispersing perpendicular to it. Additionally, doubly degenerate bands are only found along the KNL at all energies, with some bands dispersing through the Fermi level.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2023

Stratosphere-Troposphere Coupling of Extreme Stratospheric Wave Activity in CMIP6 Models

Extreme stratospheric wave activity has been suggested to be connected to surface temperature anomalies, but some key processes are not well understood. Using observations, we show that the stratospheric events featuring weaker-than-normal wave activity are associated with increased North American (NA) cold extreme risks before and near the event onset, accompanied by less frequent atmospheric river (AR) events on the west coast of the United States. Strong stratospheric wave events, on the other hand, exhibit a tropospheric weather regime transition. Further, they are preceded by NA warm anomalies and increased AR frequency over the west coast, followed by increased risks of NA cold extremes and north-shifted ARs over the Atlantic. Moreover, these links between the stratosphere and troposphere are attributed to the vertical structure of wave coupling. Weak wave events show a wave structure of westward tilt with increasing altitudes, while strong wave events feature a shift from westward tilt to eastward tilt during their life cycle. This wave phase shift indicates vertical wave coupling and likely regional planetary wave reflection. Further examinations of CMIP6 models show that models with a degraded representation of stratospheric wave structure exhibit biases in the troposphere during strong wave events. Specifically, models with a stratospheric ridge weaker than the reanalysis exhibit a weaker tropospheric signal. Our findings suggest that the vertical coupling of extreme stratospheric wave activity should be evaluated in the model representation of stratosphere-troposphere coupling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

An engineering perspective on evaluating mechanisms governing ductility in pure molybdenum

The United States lacks a stable domestic supply of 99 mTc, a critical medical imaging isotope generated from 99 Mo. Accelerator-based production using 100 Mo targets (aMo) introduces mechanical concerns due to the ductile-to-brittle transition temperature inherent to refractory metals like Mo. This study evaluates the tensile behavior of aMo targets from 25 to 1000 °C, compared to powder-metallurgy-processed natural Mo (PMo) and cast-and-rolled Mo (RMo), both as-received and after 5 ppm O 2 exposure in flowing He. RMo showed superior ductility (7.3% at 25 °C, 48% at 1000 °C) and strength, attributed to its fine, elongated grains and high geometrically necessary dislocation density. PMo exhibited variable ductility (up to 33%), while aMo remained brittle, with a maximum elongation of 10.4% at 600 °C. EBSD analysis revealed weak texture in PMo and aMo, but high defect density in aMo limited dislocation mobility. This work links processing, microstructure, and deformation mechanisms to guide fabrication of ductile refractory targets.

Hyer, Holden C. [Oak Ridge National Laboratory (OR↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Amazonian Low-Level Jet and Its Connection to Convective Cloud Propagation and Evolution

In this work, we describe the existence of an Amazonian low-level jet (ALLJ) that can affect the propagation and life cycle of convective systems from the northeast coast of South America into central Amazonia. Horizontal winds from reanalysis were analyzed during March–April–May (MAM) of the two years (2014–15) of the GoAmazon2014/5 field campaign. Convective system tracking was performed using GOES-13 infrared imagery and classified into days with high and weak convective activity. The MAM average winds show a nocturnal enhancement of low-level winds starting near the coast in the early evening and reaching 1600 km inland by late morning. Mean 3-hourly wind speeds maximize at 9–10 m s -1 near 900 hPa, but individual days can have nighttime low-level winds exceeding 12 m s -1 . Based on objective low-level wind criteria, the ALLJ is present 10%–40% of the time over the Amazon during MAM depending on the location and time of day. The evolution of the ALLJ across the Amazon impacts the frequency of occurrence of cloud clusters and the intensity of the moisture flux. In addition, the ALLJ is associated with the enhancement of northeasterly flow in the midtroposphere during active convective days, when vertical momentum transport may be occurring in the organized cloud clusters. During the weakly active convective period, the ALLJ is weaker near the coast but stronger across the central Amazon and appears to be linked more directly with the South American low-level jet.

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

Understanding geopolymer binder-aggregate interfacial characteristics at molecular level

The interfacial characteristics of geopolymer binder to aggregate composites are poorly understood, especially at molecular level. Herein, molecular models are developed to study, for the first time, the geopolymer-aggregate interface. Chemically, various forms of interfacial bonding are characterized, including Al-O-Si bonding through condensation reactions, NaO and H-bonding. An atomic-level interfacial transition zone (ITZ) is identified, attributed to the concentration of –OH groups. Increasing the Si/Al ratio of geopolymer is found to decrease the ITZ density, but have limited effect on the ITZ width. A heterogeneous diffusion characteristic occurs in geopolymer, due to the weak interfacial interaction. Mechanically, lowering the Si/Al ratio promotes the interfacial strength due to the stronger interfacial interaction and higher cross-linking degree in geopolymer. Under loading the interfacial fracture undergoes three stages: crack propagation, chain bridging (including aluminosilicate and ionic bridging) and breakage. The above atomic-level findings may facilitate a better design of geopolymer concrete in engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Co‐Evolution of Specific Stiffness and Permeability of Rock Fractures Offset in Shear

Abstract Fractures and faults represent planes of weakness and compliance in rock masses that serve as focal points for both microearthquakes and fluid transport, with seismicity and permeability evolution closely linked. Contact stiffness is highly stress‐sensitive and directly influences permeability. We explore the co‐evolution of specific stiffness and permeability of rough fractures under normal stress and shear offset using numerical simulations. Individual rough fractures are represented by variable amplitude (Root mean square) and wavelength ( λ ) using a granular mechanics model. Contacting rough surfaces are mated, offset in shear, and then compacted in displacement mode. The compacting fractures generate stress‐dependent changes in contact porosity, which govern both permeability and stiffness evolution. We establish a universal dimensionless relationship linking specific stiffness and permeability that inherently incorporates the effects of surface roughness, shear offset, and microcracking. The observed cracking effect—where local stress redistribution and pressure‐driven microcrack propagation dynamically alter the aperture field—introduces a nonlinear permeability response at high stress. Increased roughness amplitude and larger shear offsets reduce stiffness while dampening permeability sensitivity to stress, demonstrating a strong interplay between surface texture and hydro‐mechanical behavior. While the model captures this behavior effectively, deviations emerge at very low porosities due to extreme aperture sensitivity in this limit.

He, Xinxin [Energy and Mineral Engineering Pennsyl↗
DOE OSTI2022

ADDGALS: Simulated Sky Catalogs for Wide Field Galaxy Surveys

Abstract We present a method for creating simulated galaxy catalogs with realistic galaxy luminosities, broadband colors, and projected clustering over large cosmic volumes. The technique, denoted Addgals (Adding Density Dependent GAlaxies to Lightcone Simulations), uses an empirical approach to place galaxies within lightcone outputs of cosmological simulations. It can be applied to significantly lower-resolution simulations than those required for commonly used methods such as halo occupation distributions, subhalo abundance matching, and semi-analytic models, while still accurately reproducing projected galaxy clustering statistics down to scales of r ∼ 100 h −1 kpc . We show that Addgals catalogs reproduce several statistical properties of the galaxy distribution as measured by the Sloan Digital Sky Survey (SDSS) main galaxy sample, including galaxy number densities, observed magnitude and color distributions, as well as luminosity- and color-dependent clustering. We also compare to cluster–galaxy cross correlations, where we find significant discrepancies with measurements from SDSS that are likely linked to artificial subhalo disruption in the simulations. Applications of this model to simulations of deep wide-area photometric surveys, including modeling weak-lensing statistics, photometric redshifts, and galaxy cluster finding, are presented in DeRose et al., and an application to a full cosmology analysis of Dark Energy Survey (DES) Year 3 like data is presented in DeRose et al. We plan to publicly release a 10,313 square degree catalog constructed using Addgals with magnitudes appropriate for several existing and planned surveys, including SDSS, DES, VISTA, Wide-field Infrared Survey Explorer, and Rubin Observatory’s Legacy Survey of Space and Time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Self-Consistent Theory for Structural Relaxation, Dynamic Bond Exchange Times, and the Glass Transition in Polymeric Vitrimers

Here, we formulate a statistical mechanical theory for how dynamic bond exchange influences the activated hopping-driven relaxation of Kuhn segments in dynamically cross-linked networks or vitrimers over a wide range of temperatures and cross-link densities. The key new methodological aspect is to address in a self-consistent manner the dynamic consequences of bond exchange on the Kuhn segmental alpha relaxation, and vice versa. The predicted temperature dependence of the segmental alpha time of vitrimers at high temperatures remains the same as that of permanent networks, but at lower temperatures, a significant acceleration of relaxation occurs due to bond exchanges. From a mechanistic perspective, the vitrimer local cage barrier is very weakly affected by bond exchange, while the collective elastic barrier contribution decreases significantly in the deeply supercooled regime. The vitrimer glass transition temperature is predicted to grow linearly with the square root of the cross-link density, as previously found for permanent networks. Material-specific chemical effects such as cross-linker size relative to that of the normal Kuhn segment or special attraction of a cross-linker with polymers are crudely considered based on model calculations. The theory is quantitatively applied to recent experiments on dry ethylene vitrimers. Good agreements are found including that the bond exchange time follows an Arrhenius law at high enough temperatures but upward non-Arrhenius deviations emerge in the deeply supercooled regime, and a collapsed master curve of the segment alpha time exists over a wide range of cross-link densities and temperatures. Possible extensions to treat dynamic heterogeneity effects and penetrant transport in vitrimers are briefly discussed.

chemical calculations↗
DOE OSTI2026

Facet-Dependent Water Inhibition of Alkanol Dehydration on TiO2 via Distinct Water–Alkanol Complexes

Water is ubiquitous in biomass-derived feeds, yet its molecular impact on oxygen-elimination reactions remains poorly understood, particularly for catalysts exposing different facets. Here, we utilize well-defined TiO2 nanocrystals with dominant (101) and (001) facets to reveal a pronounced facet-dependent effect of water, where inhibition for dehydration of isopropanol (IPA) on the TiO2(001) surface is about four times more severe than TiO2(101). Through a combination of in situ solid state NMR, in situ infrared spectroscopy, kinetics studies, and theoretical calculations, we demonstrate that this disparity arises from the formation of distinct alkanol-water complex intermediates. On TiO2(001), IPA undergoes dissociative adsorption to form an isopropoxide-H2O complex that readily drives the surface into a complex-dominated regime. This pathway increases the activation barrier for C–H cleavage by 40 kJ mol-1 by inducing a disordered transition state. In contrast, TiO2(101) favors molecular IPA adsorption with weak hydrogen bonding to water, resulting in a smaller complex formation constant and a much smaller activation barrier increase (25 kJ mol-1). By quantitatively linking facet-dependent complex coverage to transition-state destabilization, this work moves beyond simple site-blocking models and provides a conceptual framework for designing catalysts that remain active in water-containing environments

Hu, Wenda↗