Results for “Hydrogen coverage” — Page 9

DOE OSTI2024

BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogeneous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze the electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain a granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage.

database↗

DOE OSTI2021

Effect of Pressure and Temperature on Carbon Dioxide Reduction at a Plasmonically Active Silver Cathode

Here, carbon dioxide reduction at a plasmonically active silver cathode was investigated by varying the pressure and temperature at multiple applied potentials under both dark and illuminated conditions to understand the mechanism of selectivity changes driven by plasmon-enhanced electrochemical conversion. Carbon dioxide partial pressures (P Co 2 ) from 0.2 to 1 atm were studied during linear sweep voltammetry and chronoamperometry at -0.7, -0.9, and -1.1 V RHE . At a given applied overpotential the total current density increased with increasing P Co 2 in both the dark and the light, but there were significant differences in the Tafel behavior between dark and illuminated conditions. The reduction of CO 2 to carbon monoxide (CO) was found to have first-order behavior with respect to P Co 2 at all applied potentials in both the dark and the light, likely indicating no change in the rate-determining step upon illumination. Activity for the hydrogen (H 2 ) evolution reaction decreased with increasing P Co 2 at slightly different rates in the dark and the light at each applied potential, making it unclear if light is influencing CO or H 2 intermediate adsorbate coverage. Both formate and methanol production showed no dependence on P Co 2 under any conditions, but the true reaction orders may be masked by the much higher activity for CO and H 2 at the silver cathode. The investigation of product distribution with temperature at 14, 22, and 32°C at -0.7, -0.9, and -1.1 V RHE in both the dark and the light demonstrated that the selectivity changes observed upon illumination are not caused by local heating of the cathode surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

Silicon nanowire synthesis by a vapor-liquid-solid approach

Synthesis of silicon nanowires is studied by using a vapor-liquid-solid growth technique. Silicon tetrachloride reduction with hydrogen in the gas phase is used with gold serving as catalyst to facilitate growth. Only a narrow set of conditions of SiCl4 concentration and temperature yield straight nanowires. High concentrations and temperatures generally result in particulates, catalyst coverage and deactivation, and coatinglike materials.

Evaluation Studies↗

NASA NTRS1973

Investigation of propellant flow control system

Mechanical, electromechanical, and fluidic concepts were studied as propellant flow control system for oxygen/hydrogen attitude control thrusters. A mechanical flow controller was designed, fabricated, and tested with hydrogen, oxygen, and nitrogen over a range of inlet pressures and temperatures. Results of these tests are presented along with a discussion of a flight-weight design. Also presented are recommendations for further design and development. A detailed coverage of the fluidics investigation is included.

Liebman, A. A.↗

DOE OSTI2021

Reflection absorption infrared spectroscopy of the surface chemistry of furfural on Pd(111)

The hydrolysis and subsequent acidic dehydration of biomass leads to the production of smaller oxygenates, including furfural, which can undergo subsequent reactions such as hydrogenation to produce value-added products. Palladium has been found to be an active catalyst for this process. As a result, the surface chemistry of furfural is investigated on a Pd(111) single-crystal surface using reflection-absorption infrared spectroscopy as a basis for understanding the catalytic conversion of furfural to value-added products. Following adsorption at 90 K, furfural adopts a flat-lying geometry at low coverages, but converts to a tilted species as the coverage approaches saturation. Heating to ~175 K forms a tilted η 1 (O) species that appears to deprotonate on heating to above 200 K to form an intermediate with a tilted furyl ring and a carbonyl group close to parallel to the surface. Further heating to ~250 K and above caused this species to decarbonylate to form adsorbed carbon monoxide and an infrared invisible furyl intermediate. This can then undergo a ring-opening reaction to produce further CO and form a C 3 H 3 intermediate that can hydrogenate to produce propylene. Finally, this reaction sequence is in good agreement with previous density functional theory calculations and with the products observed in temperature-programmed desorption.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Hydrogen Evolution on Electrode–Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

We report the size-dependent activity and stability of supported Pt1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with sizedependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (~2 H/Pt). An ensemble-based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. Furthermore, the stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential- and adsorbate-coverage-dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Calibration of a 1 meter diameter normal incidence extreme ultraviolet telescope/spectrometer

A 1-meter normal incidence telescope, with a normal incidence concave diffraction grating spectrometer at its focus, has been developed. The instrument's spectral coverage is 350 to 1150A with a spectral resolution of 5A and a peak effective area of 6 sq cm at 500A. The instrument was launched on an Aries sounding rocket on November 27, 1983 in an effort to determine the hydrogen and helium abundance in the local interstellar medium. A description of this instrument, with the primary emphasis on the methods used to calibrate it, is presented.

Jelinsky, Patrick↗

NASA NTRSDate not supplied

The Lunar Regolith Terrain (LRT) Field: A New Lunar Surface Planetary Analog Facility at NASA Marshall Space Flight Center (MSFC)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

DOE OSTI2024

Understanding the morphology and chemical activity of model ZrO x /Au (111) catalysts for CO 2 hydrogenation

In this study, the growth of ZrO x on Au (111) was investigated using scanning tunneling microscopy (STM) and synchrotron-based ambient pressure X-ray photoelectron spectroscopy (AP-XPS). Nanostructures of ZrO x (x= 1,2) at the sub-monolayer (≤ 0.3 ML) level were prepared by vapor depositing Zr metal onto Au (111) followed by oxidation with O 2 or CO 2 . At low coverages of the admetal (< 0.05 ML), the formed ZrO x nanostructures were dispersed randomly on the terraces and steps of the Au(111) substrate. Strong oxide-metal interactions prevented the formation of islands of zirconia. The ZrO x nanostructures displayed a reactivity towards CO 2 and H 2 not seen for bulk zirconia. C 1 s AP-XPS results indicated that CO 2 molecules adsorbed on Zr/ZrO x /Au(111) surfaces could undergo partial decomposition on Zr (CO 2 , gas → CO gas + O ads ), or react with oxygen sites from ZrO x to yield carbonates (Zr-CO 3, ads ). Further, after exposing ZrO 2 /Au (111) surfaces to 1:3 mixtures of CO 2 :H 2 , the formation of HCOO, CO 3 , and CH 3 O was detected in AP-XP spectra. These chemical species decomposed at temperatures in the range of 400-600 K, making them possible reaction intermediates for methanol synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Hydrogen Evolution on Electrode‐Supported Pt n Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Abstract We report the size‐dependent activity and stability of supported Pt 1,4,7,8 for electrocatalytic hydrogen evolution reaction, and show that clusters outperform polycrystalline Pt in activity, with size‐dependent stability. To understand the size effects, we use DFT calculations to study the structural fluxionality under varying potentials. We show that the clusters can reshape under H coverage and populate an ensemble of states with diverse stoichiometry, structure, and thus reactivity. Both experiment and theory suggest that electrocatalytic species are hydridic states of the clusters (≈2 H/Pt). An ensemble‐based kinetic model reproduces the experimental activity trend and reveals the role of metastable states. The stability trend is rationalized by chemical bonding analysis. Our joint study demonstrates the potential‐ and adsorbate‐coverage‐dependent fluxionality of subnano clusters of different sizes and offers a systematic modeling strategy to tackle the complexities.

Zhang, Zisheng↗

DOE OSTI2022

Discovering and Demonstrating a Novel High-Performing 2D-Patterned Electrode for Proton-Exchange Membrane Water Electrolysis Devices

Proton-exchange membrane water electrolysis (PEMWE) produces hydrogen with high efficiency and purity but uses high-loading platinum-group metal (PGM) catalysts. Such concerns call for the development of novel electrode architectures to improve catalyst utilization and mass activity, thus promoting PEMWE cost competitiveness for large-scale implementation. In this study, we demonstrated, for the first time, a novel two-dimensional (2D)-patterned electrode with edge effects to address these challenges. The edge effect was induced by membrane properties, potential distribution, and counter electrode coverage and could be optimized by tuning the catalyst layer dimensions. To achieve identical PEMWE performance, the optimal pattern saved the 21% anode PGM catalyst compared with the conventional catalyst fully covered electrode. The PGM catalyst could be further reduced by 61% to boost mass activity with no significant performance loss. The results also indicated that the electrode uniformity in PEMWE cells might not be as critical as that in PEM fuel cells. Finally, the novel 2D-patterned electrode could effectively reduce PGM catalyst loading, accelerating affordable and large-scale production of hydrogen and other value-added chemicals via electrolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗

DOE OSTI2024

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗

DOE OSTI2022

CO 2 hydrogenation: Selectivity control of CO versus CH 4 achieved using Na doping over Ru/m-ZrO 2 at low pressure

By doping 1%Ru/m-ZrO 2 with sodium, selectivity tuning between CO and CH 4 during CO 2 hydrogenation was achieved by controlling the relative rates of reverse water-gas shift and CO methanation. By increasing basicity through Na loading: (1) the formate C-H bond is weakened in DRIFTS of adsorbed CO, accelerating C-H bond formation of formate and promoting CO formation at the Ru/m-ZrO 2 interface; and (2) the coverage of Na increases on ensembles of Ru atoms responsible for methanation. Increasing Na content shifts selectivity from CH 4 (useful for synthetic natural gas) to CO, which can be used for Fischer-Tropsch synthesis or methanol-to-gasoline. Electronic modification of formate is likely due to enhanced basicity (strengthening bonding between catalyst and the-CO 2 function of formate and weakening C-H). In conclusion, no electron transfer from Na to Ru was detected in XANES. DRIFTS as a function of time and XPS results showed that Na exacerbates site blocking and deactivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Tuning the Product Distribution of Acetylene Dimerization through Bimetallic Metal–Organic Framework-Supported Nanoporous Systems

Metal-organic frameworks (MOFs) are receiving increased attention due to their well-defined structures that allow the determination of structure-property relationships. MOFs have been used as heterogeneous catalyst supports in a variety of fashions including for confinement of metal nanoparticles, which have demonstrated enhanced resistance to aggregation, a common issue in amorphous metal oxide supports. Cu and In catalysts were installed in the Zr-based MOF NU-907, being confined within the nanoporous structure. The Cu catalyst is known to, under various conditions, either selectively hydrogenate acetylene to ethylene or generate C4 products such as butenes and 1,3-butadiene, an important feedstock for rubber and adhesives. The addition of indium to the Cu catalyst is intended to serve as a promoter to produce C4 products by decreasing the surface coverage of copper while still allowing for C-C coupling. When employed for acetylene dimerization, InCu-NU-907 shows slightly decreased C4 production overall but enhanced 1,3-butadiene production compared to all other catalysts studied herein. These catalysts were thoroughly characterized by a range of techniques to confirm structural integrity and porosity and probe the nature of the interactions of indium with the Cu nanoparticle active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Determination of the enthalpy of adsorption of hydrogen in activated carbon at room temperature

The development of high-performance materials for hydrogen storage by adsorption requires detailed understanding of the adsorbate-adsorbent interactions, e.g., the enthalpy of adsorption ΔH, which measures the interaction strength. The determination of ΔH for a weakly adsorbing gas such as hydrogen in a carbonaceous porous material is difficult experimentally, normally requiring measuring two cryogenic adsorption isotherms. Here we demonstrate a calculation of ΔH based on ca. room temperature adsorption isotherms at 273 K and 296 K using the Clausius-Clapeyron equation. This requires an estimation of the volume of the adsorbed film (~40%, ~12% of the total pore volume at 77 K, 296 K, respectively) obtained from fits of the excess adsorption isotherms to an Ono-Kondo model with the auxiliary use of a fixed point corresponding to the saturation film density (estimated as 100 ± 20 g/L) which appears to be remarkably sample and temperature independent, i.e., a property of the adsorbate. The calculated room temperature enthalpy of adsorption ΔH = 8.3 ± 0.4 kJ/mol is in excellent agreement with the low-coverage cryogenic determination of ΔH. The methodology hereby proposed facilitates reliable calculations of the enthalpy of adsorption at room temperatures for weakly-adsorbing gases.

08 HYDROGEN↗