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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electronic structure, magnetic properties, spin orientation, and doping effect in Mn 3 Si 2 Te 6

The layered material Mn 3 Si 2 Te 6 , with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, in this study, using density functional theory and classical Monte Carlo (MC) methods, we systematically study this system with the 3d 5 electronic configuration. Near the Fermi level, the states are mainly contributed by Te 5p orbitals hybridized with Mn 3d orbitals, resembling a charge-transfer system. Furthermore, the spin orientations of the ferrimagnetic (FiM) ground state display different conductive behaviors when along the ab plane or out-of-plane directions: insulating vs metallic states. The energy difference between the FiM [110] insulating and FiM [001] metallic phases is very small (~0.71 meV/Mn) . Changing the angle θ of spin orientation from in-plane to out-of-plane directions, the band gaps of this system are gradually reduced, leading to an insulator-metal transition, resulting in an enhanced electrical conductivity, related to the colossal angular magnetoresistance (MR) effect. Although the three main magnetic couplings were found to be antiferromagnetic, overall the ground state is FiM. In addition, we also constructed the magnetic phase diagram using the classical XY spin model studied with the MC method. Three magnetic phases were obtained, including antiferromagnetic order, noncollinear spin patterns, and FiM order. Moreover, we also investigated the Se and Ge doping into the Mn 3 Si 2 Te 6 system: the FiM state has the lowest energy among the magnetic candidates for both Se- and Ge-doped cases. The magnetic anisotropy energy (MAE) decreases in the Se-doped case because the Mn orbital moment is reduced as the doping x increases. Due to the small spin-orbit-coupling effect of Se, the insulator-metal transition caused by the spin orientation disappears in the Se-doped case, resulting in an insulating phase in the FiM [001] phase. This causes a reduced colossal angular MR. However, both the MAE and the band gap of the Ge-doped case do not change much with increasing doping x . Our results for Mn 3 Si 2 Te 6 could provide guidance to experimentalists and theorists working on this system or related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Effect of Doping Density on the Performance of Metamorphic GaInAs Solar Cells Grown by Dynamic Hydride Vapor Phase Epitaxy

We study the effect of doping density on the performance of inverted metamorphic ~1 eV GaInAs solar cells grown by dynamic hydride vapor phase epitaxy. We find that the doping efficiency of Se in this material is extremely high, with 5x10 17 cm -3 being the lowest controlled value we could achieve with our present Se source. We compared rear heterojunction devices grown with intentional n-doping of 5x10 17 cm -3 and unintentional n-doping of 5x10 15 cm -3 . The intentionally doped sample exhibited an open circuit voltage ~80 mV higher than the unintentionally doped sample due to reduced dark current, and a bandgap voltage offset, or W OC , of 0.407 V. We believe that future doping optimization will improve carrier collection and W OC in these devices.

GaAs↗
DOE OSTI2023

Synthesis and optical properties of phosphorus doped ZnO: X-ray absorption, X-ray emission, and X-ray excited optical luminescence studies

Abstract Over the past decades, zinc oxide semiconductor and its derivatives have been extensively developed because of its optoelectronic properties. Since ZnO is an intrinsic n-type semiconductor, how to synthesize high-quality p-type ZnO semiconductors and investigate their optoelectronic properties and local chemical structures are important and necessary. In this article, two studies of synthesizing both undoped and phosphorus-doped ZnO nanostructures by hydrothermal method and chemical vapor deposition (CVD) technique are presented. Scanning electron microscopy (SEM) and laboratory X-ray diffraction (XRD) are used to track the surface morphology and the crystalline structure of both undoped and phosphorus doped ZnO nanostructures, respectively. X-ray absorption near edge structures (XANES), X-ray emission spectroscopy (XES) and X-ray excited optical luminescence (XEOL) are also used to determine the local chemical information of both undoped and phosphorus-doped ZnO nano/microstructures such as local symmetry and optical properties. It is found that the phosphorus is successfully doped into the surface of ZnO and substituted the Zn. The phosphorus-doped ZnO products have better crystallinity and less oxygen vacancies on the surface. These two are correlated as one leads to the other. The XEOL results suggest that the average bandgap for undoped and phosphorus doped ZnO is the same, 3.24 eV. The second derivative of the absorption-emission spectra yields the fundamental bandgap for undoped ZnO and phosphorus-doped ZnO is 3.25 eV. The implication of this observation is discussed.

Chemistry↗
DOE OSTI2022

A New Low-Temperature Approach for Efficient and Low-Cost Group V Doping in CdTe Thin Film Solar Cells (Final Technical Report)

The goal of this project is to develop a highly efficient low-temperature ex-situ Group V diffusion doping approach in the CdCl 2 treated polycrystalline CdTe film using the group V chlorides (i.e., PCl 3 , AsCl 3 , SbCl 3 , and BiCl 3 ) as dopants source. For the first time, our innovative doping strategies through the low-temperature ex-situ Group V doping process in polycrystalline CdSeTe successfully demonstrated a promising power conversion efficiency of ~19% compared to the Cu-doped counterparts. Our newly developed low-temperature ex-situ group V doping allows dedicated control of group V diffusion amount, generates a desirable depth profile, and is completely compatible with commercial CdTe module manufacturing. We built the partnership with the largest CdTe solar module manufacturing in the US, e.g., First Solar, Inc to further develop these low-temperature diffusion doped CdSeTe solar cells. Our technology was granted US Patent No. US11257977B2. In this project, we systematically investigate and characterize the new ex-situ group V doping mechanisms, defect chemistry, microstructure, and device physics in CdTe solar cells by combining experimental and theoretical means to pave the way to achieve lower cost toward $\$$0.02/kWh and higher power conversion efficiency (PCE) toward 25% in polycrystalline CdTe solar technology. This project will benefit the public by providing more affordable solar electricity and provide an effective way to address climate change.

14 SOLAR ENERGY↗
DOE OSTI2023

Role of Curvature in Stabilizing Boron-Doped Nanocorrugated Graphene

Boron-doped carbon nanostructures have attracted great interest recently because of their remarkable electrocatalytic performance comparable to or better than that of conventional metal catalysts. In a previous work (Carbon 123, 605 (2017)), we reported that along with significant performance improvement, B doping enhances the oxidation resistance of few-layer graphene (FLG) that provides increased structural stability for intermediate-temperature fuel-cell electrodes. In general, detailed characterization of the atomic and electronic structure transformations that occur in B-doped carbon nanostructures during fuel-cell operation is lacking. In this work, we use aberration-corrected scanning transmission electron microscopy, nanobeam electron diffraction, and electron energy-loss spectroscopy (EELS) to characterize the atomic and electronic structures of B-doped FLG before and after fuel-cell operation. These data point to the nanoscale corrugation of B-doped FLGs as the key factor responsible for increased stability and high corrosion resistance. In conclusion, the similarity of the 1s to π* and σ* transition features in the B K-edge EELS to those in B-doped carbon nanotubes provides an estimate for the curvature of nanocorrugation in B-FLG.

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

Ultrafast exciton and trion dynamics in highly 𝑛-doped Mo⁢S 2 monolayers: Many-body effects

Understanding many-body interactions of excitons and charge carriers in monolayer semiconductors is crucial for tuning their unique optical properties and optimizing their performance in optoelectronic devices. However, the sensitivity of these atomically thin semiconductors to doping, defects, and strain–arising from synthesis, substrate, and environmental conditions–hinders consistent observation of many-body effects. In this work, we employed linear and ultrafast transient optical absorption spectroscopy to investigate the influence of background doping on exciton many-body interactions in Mo⁢S 2 monolayers. Using reversible molecular physisorption gating, we achieved a high background doping density of 4.9 × 10 13 c⁢m −2 in an argon environment, which is significantly higher than those attainable with conventional electrical gating. Our results reveal a photoinduced 𝐴-exciton resonance redshift, attributed to band-gap renormalization at a low background-doping density of 4.3 × 10 12 c⁢m −2 in an air environment, transitioning to a blueshift at a high background-doping density of 4.9 × 10 13 c⁢m −2 due to dominant Pauli blocking effects and vertical excitation shifts. We further observed transient energy splitting between free-exciton and -trion states up to 57 meV due to exciton-electron interactions. The ultrafast spectroscopy further revealed exciton and trion dynamics, including fast energy splitting of exciton and trion resonances within 1 picosecond (ps) followed by a rapid decay having a lifetime of ∼5.4 ps. Furthermore, our results demonstrate the critical role of background-doping conditions in tuning many-body interactions and quasiparticle dynamics in 2D semiconductors, providing valuable insights for future device design and material engineering.

Doped semiconductors↗
DOE OSTI2022

Zn‐Doped P‐Type InAs Nanocrystal Quantum Dots

Abstract Doped heavy metal‐free III–V semiconductor nanocrystal quantum dots (QDs) are of great interest both from the fundamental aspects of doping in highly confined structures, and from the applicative side of utilizing such building blocks in the fabrication of p–n homojunction devices. InAs nanocrystals (NCs), that are of particular relevance for short‐wave IR detection and emission applications, manifest heavy n‐type character poising a challenge for their transition to p‐type behavior. The p‐type doping of InAs NCs is presented with Zn – enabling control over the charge carrier type in InAs QDs field effect transistors. The post‐synthesis doping reaction mechanism is studied for Zn precursors with varying reactivity. Successful p‐type doping is achieved by the more reactive precursor, diethylzinc. Substitutional doping by Zn 2+ replacing In 3+ is established by X‐ray absorption spectroscopy analysis. Furthermore, enhanced near infrared photoluminescence is observed due to surface passivation by Zn as indicated from elemental mapping utilizing high‐resolution electron microscopy corroborated by X‐ray photoelectron spectroscopy study. The demonstrated ability to control the carrier type, along with the improved emission characteristics, paves the way towards fabrication of optoelectronic devices active in the short‐wave infrared region utilizing heavy‐metal free nanocrystal building blocks.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Solution-Based, Anion-Doping of Li 4 Ti 5 O 12 Nanoflowers for Lithium-Ion Battery Applications

Solution–based, anionic doping represents a convenient strategy with which to improve upon the conductivity of candidate anode materials such as Li 4 Ti 5 O 12 (LTO). As such, novel synthetic hydrothermally–inspired protocols have primarily been devised herein, aimed at the large–scale production of unique halogen–doped, micron–scale, three–dimensional, hierarchical LTO flower–like motifs. Although fluorine (F) doping has been explored, the use of chlorine (Cl) dopants is the primary focus here. Several experimental variables, such as dopant amount, lithium hydroxide concentration, and titanium butoxide purity, were probed and perfected. Furthermore, the Cl doping process did not damage the intrinsic LTO morphology. The analysis, based on interpreting a compilation of SEM, XRD, XPS, and TEM–EDS results, was used to determine an optimized dopant concentration of Cl. Electrochemical tests demonstrated an increased capacity via cycling of 12 % for a Cl–doped sample as compared with pristine LTO. Moreover, the Cl–doped LTO sample described in this study exhibited the highest discharge capacity yet reported at an observed rate of 2C for this material at 143mAh g –1 . Overall, these data suggest that the Cl dopant likely enhances not only the ion transport capabilities, but also the overall electrical conductivity of our as–prepared structures. Furthermore, to help explain these favorable findings, theoretical DFT calculations were used to postulate that the electronic conductivity and Li diffusion were likely improved by the presence of increased Ti 3+ ion concentration coupled with widening of the Li migration channel.

25 ENERGY STORAGE↗
DOE OSTI2026

Forming Gas Annealing Improves the Performance of Ex Situ Sb-Doped CdSeTe Thin-Film Solar Cells

Group V doping in cadmium-selenide-telluride (CdSeTe) polycrystalline thin-film solar cells has demonstrated improved power conversion efficiencies (PCEs) and long-term stabilities as compared to the traditional Cu doping in the last decade. The dopants can be successfully incorporated by either in situ or ex situ doping. Here, we report that forming gas (FG) annealing enhances the efficiencies of CdSeTe polycrystalline thin-film solar cells utilizing ex situ antimony (Sb) doping via close-space sublimation of SbCl3 at ambient pressure. The FG annealing increases the hole density and carrier lifetime, reduces the back barrier height, and, therefore, leads to improved open-circuit voltages (VOCs) and fill factors (FFs). The champion device achieves a PCE of 19.2% with a VOC of 877 mV, a current density (JSC) of 30.2 mA/cm2, and an FF of 72.4%. Importantly, the Sb-doped devices showed improved stability under stress tests as compared to Cu-doped devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Understanding the p-doping of spiroOMeTAD by tris(pentafluorophenyl)borane

The solid-state organization of photoabsorber, hole and electron transporting layers, and interfaces between them plays an important role in governing the performance and stability of emerging optoelectronic devices such as perovskite solar cells (PSCs). The molecular organic semiconductor (OSC) 2,2' ,7,7' -tetrakis [N,N-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene (spiroOMeTAD) is a promising hole-transporting material (HTM) for PSCs, which is p-doped by molecular dopants to augment the charge carrier mobility. Here, the p-type doping of spiroOMeTAD by tris(pentafluorophenyl)borane (BCF) is investigated by a combination of techniques including optical spectroscopy, X-ray diffraction, Fourier transform infrared (FTIR), solid-state (ss)NMR, and electron paramagnetic resonance (EPR) spectroscopy. BCF molecules interact with traces of water molecules to form BCF-water complexes. Optical spectroscopy analysis suggests that the BCF/BCF-water complexes oxidize spiroOMeTAD molecules and facilitate p-type doping of spiroOMeTAD molecules. The different distributions of BCF and BCF-water molecules in doped spiroOMeTAD are characterized by FTIR and 11B NMR spectroscopy. An NMR crystallography approach which combines two-dimensional (2D) ssNMR and crystallography modeling is employed to unravel the packing interactions in spiroOMeTAD, and this analysis is extended to probe the morphological and structural changes in spiroOMeTAD:BCF blends. The hyperfine interactions are characterized by 2D hyperfine sub-level correlation (HYSCORE) spectroscopy. In this way, insight into the complex spiroOMeTAD:BCF blend morphology is obtained and compared for different dopant concentrations. Further, molecular-level analysis of doped HTMs enabled by this study has much wider relevance for further investigation, for example, chemical design and interfacial engineering of p-type doped HTMs for stable and efficient hybrid perovskite photovoltaics.

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

Superconductivity in alkaline earth metal doped boron hydrides

Effects of alkaline earth metal atoms doping in boron hydrides at high pressure are investigated by first-principles calculations. The calculated results showed that doping with Mg, Ca, Ba, and Sr in B8H16 at 50 GPa is thermodynamically favorable and dynamically stable. The doping changes the B 8 H 16 from a semiconductor to a metal with substantial electronic density-of-state around the Fermi level. The superconductivity of the alkaline earth metal doped B 8 H 16 is studied based on electron-phonon coupling mechanism. The calculated critical superconducting transition temperatures (T c ) range from 10 to 25 K at 50 GPa upon doping. These results suggest that doping metal atoms in boron hydrides is an efficient way in designing superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Calcium Gradient-Doped LiNi 0.5 Mn 1.5 O 4 Cathode for Long Cycle Life Lithium-Ion Batteries

High-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) has attracted considerable attention as a cathode material for next-generation lithium-ion batteries due to its high operating voltage and intrinsically fast lithium-ion diffusion kinetics. However, the practical implementation of LNMO remains limited by its rapid capacity decay, primarily associated with bulk structural instability and parasitic interfacial reactions. To address these issues, we innovatively introduced calcium (Ca) as a dopant to enhance both the oxygen framework and surface stabilities of the LNMO crystal through gradient doping. Observations from the electronic microscopies, X-ray diffraction, and the elemental analysis confirmed that Ca is preferentially enriched at the particle surface, and a disordered crystal phase is preserved in the bulk in the gradient-doped LNMO cathodes. As cathodes in LIBs, the Ca gradient-doped (Ca gr) LNMO materials delivered formation capacities of ∼126−130 mAh/g and exhibited Coulombic efficiencies of 88−95%, which are consistently higher than those of the uniform-doped samples at the same doping level and undoped sample. Especially, the Ca gr 0.05 LNMO cathode demonstrated significantly improved rate capability with ∼113 mAh/g preserved at 10 C, while ∼92 mAh/g and ∼110 mAh/g for undoped and Ca uniform 0.05 LNMO, respectively, and excellent cycling stability, retaining ∼124.1 mAh/g (∼96.3% capacity retention) after 500 cycles. The analysis of cyclic voltammetry, differential capacity, and electrochemical impedance revealed that the excellent electrochemical performance is attributed to the structural and morphological advantages of gradient-doped LNMO cathodes with a disordered bulk structure for fast Li + diffusion and a Ca-enriched surface for minimizing the Mn dissolution.

25 ENERGY STORAGE↗
DOE OSTI2023

Narrowing the band gap and suppressing electron–hole recombination in β-Fe 2 O 3 by chlorine doping

Here, the effects of halogen (F, Cl, Br, I, and At) doping in the direct-band-gap β-Fe 2 O 3 semiconductor on its band structures and electron–hole recombination have been investigated by density functional theory. Doping Br, I, and At in β-Fe 2 O 3 leads to transformation from a direct-band-gap semiconductor to an indirect-band-gap semiconductor because their atomic radii are too large; however, F- and Cl-doped β-Fe 2 O 3 remain as direct-band-gap semiconductors. Due to the deep impurity states of the F dopant, this study focuses on the effects of the Cl dopant on the band structures of β-Fe 2 O 3 . Two impurity levels are introduced when Cl is doped into β-Fe 2 O 3 , which narrows the band gap by approximately 0.3 eV. After doping Cl, the light-absorption edge of β-Fe 2 O 3 redshifts from 650 to 776 nm, indicating that its theoretical solar to hydrogen efficiency for solar water splitting increases from 20.6% to 31.4%. In addition, the effective mass of the holes in halogen-doped β-Fe 2 O 3 becomes significantly larger than that in undoped β-Fe 2 O 3 , which may suppress electron–hole recombination.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic applications: a first-principles DFT study

Strontium zirconium sulfide (SrZrS 3 ) has garnered significant attention for photovoltaic (PV) applications due to its excellent optoelectronic properties, high chemical and moisture stability, and non-toxicity. However, the bandgaps of both the α- and β-phases lie outside the optimum ranges for both single-junction solar cells (SJSCs) and tandem solar cells (TSCs), thereby limiting their applications in PV technologies. In this study, we employed hybrid density functional theory to engineer the band gaps of α- and β-SrZrS 3 through substitutional doping. We considered three dopants (Hf, Sn, and Ti) at the Zr site of SrZrS 3 with varying doping concentrations and investigated their effects on the structural, electronic, and optical properties of the materials. We found that Sn and Ti doping effectively lowers the band gaps of both α- and β-SrZrS 3 , whereas Hf doping increases them. For x values up to 0.25, the band gaps of the α-SrZr 1−x Sn x S 3 and α-SrZr 1−x Ti x S 3 are within the optimum range for SJSCs, and those of β-SrZr 1−x Sn x S 3 and β-SrZr 1−x Ti x S 3 lie within the optimum range for Si/perovskite as well as perovskite/perovskite TSCs. The three dopants exhibited significant effects on the optical properties of both α- and β-SrZrS 3 , including the absorption coefficient, energy-loss functions, reflectivity, and refractivity spectra. Thermodynamic stability analysis revealed that for both phases, SrZr 1−x Hf x S 3 can be synthesized via exothermic processes, whereas the formation of SrZr 1−x Ti x S 3 and SrZr1−xSn x S 3 is endothermic and hence, not thermodynamically favorable. Further analysis showed that SrZr 1−x Ti x S 3 in both α- and β-phases are stable under thermodynamic equilibrium conditions, whereas SrZr 1−x Sn x S 3 is prone to dissociation into ternary phases (SrZrS 3 and SrSnS 3 ), especially at higher doping concentrations. These results show that Ti doping is effective in tuning the band gaps of α- and β-SrZrS 3 toward the optimal values for PV applications.

14 SOLAR ENERGY↗
DOE OSTI2022

Effects of magnetic and non-magnetic doping on the vortex lattice in MgB 2

Using small-angle neutron scattering we have studied the vortex lattice in superconducting MgB 2 , doped with either manganese or carbon to achieve a similar suppression of the critical temperature. Measurements were performed with the magnetic field applied along the c-axis, where the vortex lattice in pure MgB 2 is known to undergo a field-and temperature-driven 30° rotation transition. For Mn-doping, the vortex lat- tice phase diagram remains qualitatively similar to that of pure MgB 2 , indicating only a modest effect on the vortex-vortex interaction. In contrast, the vortex lattice rotation transition is completely suppressed in the C-doped case, likely due to a change in the electronic structure which affects the two-band/two-gap nature of superconductivity in MgB 2 . The vortex lattice longitudinal correlation length shows the opposite behavior, remaining roughly unchanged between pure and C-doped MgB 2 while it is significantly reduced in the Mn-doped case. However, the extensive vortex lattice metastability and related activated behavior, observed in conjunction with the vortex lattice transition in pure MgB 2 , is also seen in the Mn doped sample. This shows that the vortex lattice disordering is not associated with a substantially increased vortex pinning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Cationic (Na + ) and Anionic (F – ) Co-Doping on the Structural and Electrochemical Properties of LiNi 1/3 Mn 1/3 Co 1/3 O 2 Cathode Material for Lithium-Ion Batteries

Elemental doping for substituting lithium or oxygen sites has become a simple and effective technique to improve the electrochemical performance of layered cathode materials. Compared with single-element doping, this work presents an unprecedented contribution to the study of the effect of Na + /F – co-doping on the structure and electrochemical performance of LiNi 1/3 Mn 1/3 Co 1/3 O 2 . The co-doped Li 1-z Na z Ni 1/3 Mn 1/3 Co 1/3 O 2-z F z (z = 0.025) and pristine LiNi 1/3 Co 1/3 Mn 1/3 O 2 materials were synthesized via the sol–gel method using EDTA as a chelating agent. Structural analyses, carried out by X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy, revealed that the Na + and F – dopants were successfully incorporated into the Li and O sites, respectively. The co-doping resulted in larger Li-slab spacing, a lower degree of cation mixing, and the stabilization of the surface structure, which substantially enhanced the cycling stability and rate capability of the cathode material. The Na/F co-doped LiNi 1/3 Mn 1/3 Co 1/3 O 2 electrode delivered an initial specific capacity of 142 mAh g –1 at a 1C rate (178 mAh g –1 at 0.1C), and it maintained 50% of its initial capacity after 1000 charge–discharge cycles at a 1C rate.

25 ENERGY STORAGE↗
DOE OSTI2022

Investigating the Role of Copper in Arsenic Doped CdSeTe Photovoltaic Devices

As part of NREL's development of arsenic doped CdSeTe devices, co-doping with copper has become a common practice and, despite little difference in carrier concentration (often ~1016 cm-3), co-doped devices regularly show improved Voc. Given the critical importance of improving Voc, we are investigating this trend with a wide variety of characterization techniques including SEM, EBSD, SIMS, PL, CL, XPS, TRPL, JVT, KPFM, and DLTS. Together these indicate that Cu facilitates improved absorber-buffer interface properties and potentially improved bulk absorber characteristics, though specific mechanisms have not yet been determined. Despite the improved performance of co-doped devices, Voc is still far below its potential, and we explore the possibility that this limitation is the result of low buffer doping in conjunction with high absorber doping.

arsenic doping↗
DOE OSTI2025

Enhancing Dihydrogen Interaction of a Zirconium Metal–Organic Framework by Metal Doping

Advancing efficient hydrogen storage technologies is essential for enabling a sustainable energy future, especially in onboard applications. While hydrogen offers high gravimetric energy density and zero-emission combustion, its low volumetric energy density presents significant storage challenges. Metal-organic frameworks (MOFs), well known for their tunable porosity and high surface areas, have emerged as promising candidates for adsorption-based hydrogen storage. This study investigated a chemically robust zirconium-based MOF, MOF-808, as a representative platform for hydrogen storage enhancement through metal ion doping. Various divalent metal ions were introduced into MOF-808 via one-pot synthesis or post-synthetic modification (PSM) to evaluate their effects on metal doping efficiency, framework stability, and hydrogen adsorption performance. Our findings demonstrate that metal doping enhanced the hydrogen binding affinity of MOF-808 while preserving its structural integrity and excellent stability. A Mg-doped MOF, MOF-808@Mg 2:1, showed a 59% increase in hydrogen uptake, and a Cu-doped MOF, MOF-808-ZrCu, exhibited a 33% increase in isosteric heat of adsorption for H 2 compared to the pristine MOF-808 activated at the same temperature. This work highlights the potential of metal-functionalized stable MOFs for practical hydrogen storage applications. Furthermore, these materials are also being studied for their potential to enhance CO 2 adsorption.

Adsorption↗