Hydrogen Atoms Research Articles

A high-redshift calibration of the [O I]-to-H I conversion factor in star-forming galaxies

The assembly and build-up of neutral atomic hydrogen (H I) in galaxies is one of the most fundamental processes in galaxy formation and evolution. Studying this process directly in the early universe is hindered by the weakness of the hyperfine 21-cm H I line transition, impeding direct detections and measurements of the H I gas masses (MHI). Here we present a new method to infer MHI of high-redshift galaxies using neutral, atomic oxygen as a proxy. Specifically, we derive metallicity-dependent conversion factors relating the far-infrared [O I]-63 μm and [O I]-145 μm emission line luminosities and MHI in star-forming galaxies at z ≈ 2 − 6 using gamma-ray bursts (GRBs) as probes. We calibrate the [O I]-to-H I conversion factor relying on a sample of local galaxies with direct measurements of MHI and [O I]-63 μm and [O I]-145 μm line luminosities in addition to the SIGAME hydrodynamical simulation framework at similar epochs (z ≈ 0). We find that the [O I]63 μm-to-H I and [O I]145 μm-to-H I conversion factors, here denoted β[OI]−63 μm and β[OI]−145 μm, respectively, universally appear to be anti-correlated with the gas-phase metallicity. The GRB measurements further predict a mean ratio of L[OI]−63 μm/L[OI]−145 μm = 1.55 ± 0.12 and reveal generally less excited [C II] over [O I] compared to the local galaxy sample. The z ≈ 0 galaxy sample also shows systematically higher β[OI]−63 μm and β[OI]−145 μm conversion factors than the GRB sample, indicating either suppressed [O I] emission in local galaxies likely due to their lower hydrogen densities or more extended, diffuse H I gas reservoirs traced by the H I 21-cm. Finally, we apply these empirical calibrations to the few detections of [O I]-63 μm and [O I]-145 μm line transitions at z ≈ 2 from the literature and further discuss the applicability of these conversion factors to probe the H I gas content in the dense, star-forming interstellar medium (ISM) of galaxies well into the epoch of reionization.

Fast degradation of vinyl chloride by green rust and nitrogen-doped graphene

Carbonaceous materials catalyze reductive dechlorination of chlorinated ethylenes (CEs) by iron(II) materials providing a new approach for the remediation of CE polluted groundwater. While most CEs are reduced via β-elimination, vinyl chloride (VC), the most toxic and recalcitrant CE, degrades by hydrogenolysis. The significance of carbon catalysts for reduction of VC is well documented for iron(0) systems, but hardly investigated with iron(II) materials as reductants. In this study, a layered iron(II)‑iron(III) hydroxide sulfate (green rust) was used as reductant for VC, with an N-doped graphene (NG), prepared by co-pyrolysis of graphene and urea, as catalyst. VC (80 μM) was completely reduced to ethylene within 336 h in the presence of 5 g Fe/L GR and 5 g/L NG pyrolyzed at 950 °C, following pseudo-first-order kinetics with a rate constant of 0.017 h−1. Dosing experiments demonstrated that dechlorination of VC takes place on the NG phase. Monitoring of hydrogen formation, cyclic voltammetry, and quenching experiments demonstrated that atomic hydrogen contributes significantly to the dehalogenation reaction, where NG is critical for formation of atomic hydrogen. CE competition experiments demonstrated the presence of specific VC reduction sites with hydrogenolysis being unaffected by concurrent β-elimination reactions. The system exhibited excellent performance in natural groundwaters and in comparison with iron(0) systems. This study demonstrates that GR + NG is a promising system for remediation of VC contaminated groundwater, and the mechanistic part of the study can be used as a reference for subsequent studies.

Nickel-catalysed enantioselective alkene dicarbofunctionalization enabled by photochemical aliphatic C–H bond activation

AbstractThe development of novel strategies to rapidly construct complex chiral molecules from readily available feedstocks is a long-term pursuit in the chemistry community. Radical-mediated alkene difunctionalizations represent an excellent platform towards this goal. However, asymmetric versions remain highly challenging, and more importantly, examples featuring simple hydrocarbons as reaction partners are elusive. Here we report an asymmetric three-component alkene dicarbofunctionalization capitalizing on the direct activation of C(sp3)–H bonds through the combination of photocatalysed hydrogen atom transfer and nickel catalysis. This protocol provides an efficient platform for installing two vicinal carbon–carbon bonds across alkenes in an atom-economic fashion, providing a wide array of high-value chiral α-aryl/alkenyl carbonyls and phosphonates, as well as 1,1-diarylalkanes from ubiquitous alkane, ether and alcohol feedstocks. This method exhibits operational simplicity, broad substrate scope and excellent regioselectivity, chemoselectivity and enantioselectivity. The compatibility with bioactive motifs and expedient synthesis of pharmaceutically relevant molecules highlight the synthetic potential of this protocol.

Atomic hydrogen shows its true colours: correlations between H i and galaxy colour in simulations

ABSTRACT Intensity mapping experiments are beginning to measure the spatial distribution of neutral atomic hydrogen H i to constrain cosmological parameters and the large-scale distribution of matter. However, models of the behaviour of H i as a tracer of matter are complicated by galaxy evolution. In this work, we examine the clustering of H i in relation to galaxy colour, stellar mass, and H i mass in IllustrisTNG at z = 0, 0.5, and 1. We compare the H i-red and H i-blue galaxy cross-power spectra, finding that H i-red has an amplitude 1.5 times greater than H i-blue at large scales. The cross-power spectra intersect at ≈3 Mpc in real space and ≈10 Mpc in redshift space, consistent with z ≈ 0 observations. We show that H i clustering increases with galaxy H i mass and depends weakly on detection limits in the range MH i ≤ 108 M⊙. In terms of M⋆, we find massive blue galaxies cluster more than less massive ones. Massive red galaxies, however, cluster the weakest amongst red galaxies. These opposing trends arise from central-satellite compositions. Despite these M⋆ trends, we find that the cross-power spectra are largely insensitive to detection limits in galaxy surveys. Counter-intuitively, all auto and cross-power spectra for red and blue galaxies and H i decrease with time at all scales. We demonstrate that processes associated with quenching contribute to this trend. The complex interplay between H i and galaxies underscores the importance of understanding baryonic effects when interpreting the large-scale clustering of H i, blue, and red galaxies at z ≤ 1.

Antioxidant properties of catechin and its 3′O-α-glucoside: Insights from computational chemistry calculations

Density functional theory (DFT) calculations were used to investigate the conformational landscape of catechin and one of its main glucoside derivative (catechin-3′ O- α −glucopyranoside), and to determine the corresponding antioxidant properties. These investigations were carried out in benzene and water using the SMD universal continuum solvation model. Both properties were found to be significantly affected. The structures are characterized in both solvents by strong intramolecular hydrogen bonds (IMHB). In an apolar environment, Hydrogen Atom Transfer (HAT) is by far favored whereas in water the Sequential Proton Loss Electron Transfer (SPLET) mechanism is strongly preferred. In benzene, the catechin fragment has the best antioxidant character (from 27 kJ/mole) whereas in polar surroundings, the glucoside derivative has a slightly better antiradical activity (from 5 kJ/mole). Our results confirm the key role of the 3′-OH and 4′-OH groups of the catechole ring in these properties.

Atomistic-scale insights into hydrogen diffusion barrier in nickel hydride: Complex interplay between short- and long-range hydrogen arrangement and hydrogen concentration

Metal hydrides, such as those containing Pd, Ni and Mg, are being considered as potential candidates for hydrogen storage applications. The sluggish hydrogen uptake/release in such materials at ambient conditions presents a major issue. The timescales are dictated mainly by diffusion, as it is usually the rate-controlling step. In order to identify practical strategies for improving the kinetics, one must therefore gain an atomistic-scale understanding of the hydrogen diffusion, which is generally lacking from experiments. We address this gap by analyzing the hydrogen hopping mechanism and the associated barriers in two million different hydrogen configurations in NiHx (x = 0–1) using computational techniques. A distribution of hopping barriers is observed. The barriers lie between 0.3–0.7 eV. Three factors, namely, the short- and long-range hydrogen arrangement and the hydrogen concentration influence the barrier. We also show that depending on these factors, two different H hopping mechanisms may prevail. At higher H concentration, the lattice expands by as much as 19 % by volume, making it easier for the hydrogen atom to hop. Therefore, hydrogen diffusion is sluggish in the initial α phase, which may explain the experimentally-observed induction behavior. This study highlights the complexity associated with the metal hydride systems and provides the basis for further molecular scale kinetic studies of metal hydride systems.

Exploring the Molecular Docking Interactions between the Polyherbal Formulation Ibadhychooranam and Human Aldose Reductase Enzyme as a Novel Approach for Investigating its Potential Efficacy in Management of Cataract

Background: Kannir sirandha urupillai... which means no organ is better than eye. Eye health and treatment have held significant importance in the Siddha system of medicine since ancient times, emphasizing the holistic approach to well-being encompassing physical, mental, and spiritual aspects. Eye disease is classified into 96 types and their ethology, treatment method, preventive measures all are explained in many of the Siddha literature. Among them cataract is one of the leading cause of blindness which is characterised by clouding of eye’s natural lens, leading to blurry, foggy or flimy vision. This paper will elaborates about the docking analysis of poly herbal formulation Ibadhy chooranam against Human aldose reductase enzyme for cataract.  Aim & Objective: The aim of this study is to investigate the potential efficacy of the polyherbal formulation IbadhyChooranam in preventing or treating cataracts through molecular docking analysis of its interactions with the human aldose reductase enzyme.  Methodology: Docking simulations were conducted for the extracted phytoconstituents of IbadhyChooranam against the Human Aldose Reductase Enzyme. AutoDock tools were utilized to incorporate hydrogen atoms, Coleman united atom type charges, and solvation parameters. The docking process employed the Lamarckian genetic algorithm along with the Solis & Wets Local Search method to simulate ligand-receptor interactions.  Result: The current study revealed that phytochemicals present in IbadhyChooranam, including Nerolidol, Ellagic acid, Phyllanthin, Costunolide, Embelin, Cyperolone, Zingiberene, Piperic acid, Piperine, and Lupeol, exhibited between 6 to 9 significant interactions with residual amino acids in the aldose reductase enzyme. In comparison, the standard drug Epalrestat demonstrated 8 viable interactions with the residual amino acids of the aldose reductase enzyme.  Conclusion: According to the computational analysis findings, it can be inferred that the bioactive compounds present in IbadhyChooranam exhibit notable binding affinity towards the target aldose reductase enzyme. Ibadhy chooranam inhibit the function of aldose reductase enzyme which delay the sorbitol accumulation and subsequent cataract development. Through this study, it was also justified that the Ibadhy chooranam possess significant anti-cataract activity.

Revisiting the Reactivity of the Dismissed Hydrogen Atom Transfer Catalyst Succinimide-N-oxyl.

Phthalimide-N-oxyl (PINO) and related radicals are promising catalysts for C-H functionalization reactions. To date, only a small number of N-oxyl derivatives have demonstrated improved activities over PINO. We postulate that the lack of success in identifying superior catalysts is associated not only with challenges in the design and synthesis of new structures, but also the way catalysts are evaluated and utilized. Catalyst evaluation typically relies on the use of chemical oxidants to generate N-oxyl radicals from their parent N-hydroxy compounds. Herein we provide an example where a potential-controlled electrochemical analysis reveals that succinimide-N-oxyl (SINO) compares favorably to PINO as a hydrogen atom transfer (HAT) catalyst-in contrast to previous claims based on other approaches. Our efforts to understand the basis for the greater reactivity of SINO relative to PINO have underscored that the HAT kinetics are significantly influenced by factors beyond changes in thermodynamics. This is perhaps best illustrated by the similar reactivity of tetrachloro-PINO and SINO despite the latter engaging in substantially more exergonic reactions. The key role of HAT transition state (TS) polarization prompted the design and initial characterization of a chlorinated SINO derivative, which we found to be the most reactive N-oxyl HAT catalyst reported to date.

Analyzing the expected values of neighborhood degree-based topological indices in random cyclooctane chains.

Cyclooctane is classified as a cycloalkane, characterized by the chemical formula C 8 H 16. It consists of a closed ring structure composed of eight carbon atoms and sixteen hydrogen atoms. A cyclooctane chain typically refers to a series of cyclooctane molecules linked together. Cyclooctane and its derivatives find various applications in chemistry, materials science, and industry. Topological indices are numerical values associated with the molecular graph of a chemical compound, predicting certain physical or chemical properties. In this study, we calculated the expected values of degree-based and neighborhood degree-based topological descriptors for random cyclooctane chains. A comparison of these topological indices' expected values is presented at the end.

Synthesis and crystal structure of (NH4)[Ni3(HAsO4)(AsO4)(OH)2

The title compound, ammonium trinickel(II) hydrogen arsenate arsenate di-hydroxide, was synthesized under hydro-thermal conditions. Its crystal structure is isotypic with that of K[Cu3(HAsO4)(AsO4)(OH)2] and is characterized by pseudo-hexa-gonal (001) 2 ∞[Ni3As2O18/3(OH)6/3O1/1(OH)1/1]- layers formed from vertex- and edge-sharing [NiO4(OH)2] octa-hedra and [AsO3.5(OH)0.5] tetra-hedra as the building units. The hydrogen atom of the OH group shows occupational disorder and was refined with a site occupation factor of 1/2, indicating the equal presence of [HAsO4]2- and [AsO4]3- groups. Strong asymmetric hydrogen bonds between symmetry-related (O,OH) groups of the arsenate units [O⋯O = 2.588 (18) Å] as well as hydrogen bonds accepted by these (O,OH) groups from OH groups bonded to the NiII atoms [O⋯O = 2.848 (12) Å] link adjacent layers. Additional consolidation of the packing is achieved through N-H⋯O hydrogen bonds from the ammonium ion, which is sandwiched between adjacent layers [N⋯O = 2.930 (7) Å] although the H atoms could not be located in the present study. The presence of the pseudo-hexa-gonal 2 ∞[Ni3As2O18/3(OH)6/3O1/1(OH)1/1]- layers may be the reason for the systematic threefold twinning of (NH4)[Ni3(HAsO4)(AsO4)(OH)2] crystals. Significant overlaps of the reflections of the respective twin domains complicated the structure solution and refinement.

Iron-Catalyzed Photochemical Synthesis of Sulfinamides from Aliphatic Hydrocarbons and Sulfinylamines.

An iron-catalyzed photochemical sulfinamidation of hydrocarbons with N-sulfinylamines has been developed. The merger of ligand-to-metal charge transfer (LMCT) of FeCl3 with hydrogen atom transfer (HAT) process is the key for the generation of alkyl radicals from hydrocarbons, and the resultant alkyl radicals were readily trapped by N-sulfinylamines to produce structurally diverse sulfinamides. Contrary to traditional methods that inevitably use sensitive organometallic reagents and prefunctionalized substrates, our approach features simple operation and the wide availability of starting materials. Gratifyingly, the reaction is scalable, and the obtained sulfinamides can be conveniently converted to highly functionalized sulfur(VI) derivatives.

Self-Catalyzed, Visible-Light-Induced Selective C3-H Aroylation of Quinoxalin-2(1H)-ones with Arylaldehydes by Air as an Oxidant.

A self-catalyzed, visible-light-induced, directly selective C3-H aroylation of quinoxalin-2(1H)-ones via energy transfer and hydrogen atom transfer (HAT) catalysis has been developed. The method is highly atom-economical, eco-friendly, and easy to handle. Notably, the reaction proceeded efficiently with ambient air as the sole oxidant at room temperature.

Synthesis and crystal structures of N,2,4,6-tetra-methyl-anilinium tri-fluoro-methane-sulfonate and N-iso-propyl-idene-N,2,4,6-tetra-methyl-anilinium tri-fluoro-methane-sulfonate.

Two 2,4,6-tri-methyl-aniline-based trifuloro-methane-sulfonate (tri-fluoro-methane-sulfonate) salts were synthesized and characterized by single-crystal X-ray diffraction. N,2,4,6-Tetra-methyl-anilinium tri-fluoro-methane-sulfonate, [C10H14NH2 +][CF3O3S-] (1), was synthesized via methyl-ation of 2,4,6-tri-methyl-aniline. N-Iso-propyl-idene-N,2,4,6-tetra-methyl-anilinium tri-fluoro-meth-ane-sulfonate, [C13H20N+][CF3O3S-] (2), was synthesized in a two-step reaction where the imine, N-iso-propyl-idene-2,4,6-tri-methyl-aniline, was first prepared via a dehydration reaction to form the Schiff base, followed by methyl-ation using methyl tri-fluoro-methane-sulfonate to form the iminium ion. In compound 1, both hydrogen bonding and π-π inter-actions form the main inter-molecular inter-actions. The primary inter-action is a strong N-H⋯O hydrogen bond with the oxygen atoms of the tri-fluoro-methane-sulfonate anions bonded to the hydrogen atoms of the ammonium nitro-gen atom to generate a one-dimensional chain. The [C10H14NH2 +] cations form dimers where the benzene rings form a π-π inter-action with a parallel-displaced geometry. The separation distance between the calculated centroids of the benzene rings is 3.9129 (8) Å, and the inter-planar spacing and ring slippage between the dimers are 3.5156 (5) and 1.718 Å, respectively. For 2, the [C13H20N+] cations also form dimers as in 1, but with the benzene rings highly slipped. The distance between the calculated centroids of the benzene rings is 4.8937 (8) Å, and inter-planar spacing and ring slippage are 3.3646 (5) and 3.553 Å, respectively. The major inter-molecular inter-actions in 2 are instead a series of weaker C-H⋯O hydrogen bonds [C⋯O distances of 3.1723 (17), 3.3789 (18), and 3.3789 (18) Å], an inter-action virtually absent in the structure of 1. Fluorine atoms are not involved in strong directional inter-actions in either structure.

Hydrogen Storage Capacity of Cobalt Cluster Ions.

The adsorption of H2 on gas-phase Con± (n = 5-12) clusters at 300 K and the desorption of H2 from ConHm± upon heating were studied experimentally by combining thermal desorption spectrometry and mass spectrometry to elucidate the hydrogen storage property of the Co clusters. Hydrogen atoms adsorbed well on Con+ (n = 5, 10-12) and Con- (n = 5-12) at 300 K to form ConHm±. The atomic ratios, m/n, for ConHm- (0.9-1.4) were higher than those for ConHm+ (0.2-1.1). According to density functional theory (DFT) calculations, the first few H2 molecules had a tendency to dissociatively adsorb onto the Co clusters. Further, the bonding nature of the H atoms was ionic, similar to the H atoms in the metallic hydrides. In contrast, H2, adsorbed molecularly, was explained in terms of σ complex formation. H2 molecules were desorbed from the clusters upon heating. The temperature dependences showed that ConHm- released H2 at a higher temperature (700-800 K) than ConHm+ (600-700 K), suggesting that Con- should have a higher affinity to hydrogen than Con+. The desorption temperatures were lower than those of VnHm+, which was consistent with the fact that the adsorption energies of H2 were lower for the Co clusters than those for the V clusters. The low adsorption energies were ascribed to their large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps in the Co clusters.

Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods.

One of the more significant sub-mechanisms of H2/O2 combustion involves the reaction of hydrogen peroxide with hydrogen atoms (H + H2O2), resulting in the production of OH + H2O (R1) and H2 + HO2 (R2) paths. Previous experimental and ab initio calculations reveal some variations in the barrier height for (R1). To improve the energetics of both (R1) and (R2), single reference and multireference ab initio methods are employed, and the rate constants and H/D kinetic isotope effects (KIEs) are calculated as a function of temperature. For (R1), the best results for the barrier height and reaction energies computed with the CASPT2(15,11)/aug-cc-pV6Z are 5.2 and - 70.3kcal.mol-1, respectively. CCSD(T)/aug-cc-pV5Z + CV (core-valence) calculations for (R2) give 9.7 and - 15.6kcal.mol-1 to those parameters. The CVT/SCT rate constants of both paths agree well with the fitted rate constants from uncertainty-weighted statistical analysis of the 14-mechanism of H2/O2. The kinetic isotopic effect (kH/kD) for the reaction D + H2O2 → DH + HO2 was found to be 0.47, which is in excellent agreement with the experimental value of 0.43. The structures of reactants, transition state, and products of (R1) and (R2) are calculated with the aug-cc-pVTZ basis set and M062X DFT, CCSD(T), and CASSCF methods. The barrier heights and reaction energies of (R1) and (R2) are computed using the M06-2X, CCSD(T), MRCI, and CASPT2 methods and various basis sets. The rate constants are calculated with the variational transition state theory including multidimensional tunneling corrections (VTST-MT), with potential energy surfaces built by the M06-2X/aug-cc-pVTZ approach.

Appended Lewis Acids Enable Dioxygen Reactivity and Catalytic Oxidations with Ni(II).

We disclose a suite of Ni(II) complexes featuring secondary sphere Lewis acids of varied Lewis acidity and tether lengths. Several of these complexes feature atypical behavior of Ni(II): reactivity with O2 that occurs only in the presence of a tethered Lewis acid. In situ UV-vis spectroscopy revealed that, although adducts are stable at -40 °C, complexes containing 9-borabicyclo[3.3.1]nonane (9-BBN) Lewis acids underwent irreversible oxidative deborylation when warmed to room temperature. We computationally and experimentally identified that oxidative instability of appended 9-BBN moieties can be mitigated using weaker Lewis acids such as pinacolborane (BPin). These insights enabled the realization of catalytic reactions: hydrogen atom abstraction from phenols and room temperature oxygen atom transfer to PPh3.

Picturing the Gap Between the Performance and US‐DOE’s Hydrogen Storage Target: A Data‐Driven Model for MgH2 Dehydrogenation

Developing solid‐state hydrogen storage materials requires a comprehensive understanding of the dehydrogenation chemistry of a solid‐state hydride. Transition state search and kinetics calculations are essential to understanding and designing high‐performance solid‐state hydrogen storage materials by filling in the knowledge gap that current experiments cannot measure. However, the ab initio analysis of these processes is expensive and time‐consuming. Searching for descriptors to accurately predict the energy barrier is urgently needed, to accelerate the prediction of hydrogen storage material properties and identify the opportunities and challenges. Herein, we develop a data‐driven model to describe and predict the dehydrogenation barriers of a typical solid‐state hydrogen storage material, MgH2, based on the combination of the crystal Hamilton population orbital of Mg‐H bond and the distance between atomic hydrogen. All the parameters in this model can be directly calculated with significantly less computational cost than conventional transition state search, so that the dehydrogenation performance of hydrogen storage materials can be predicted efficiently. Finally, we found that this model leads to excellent agreement with typical experimental measurements reported to date and provides clear design guidelines on how to propel the performance of MgH2 closer to the target set by the United States Department of Energy (US‐DOE).

Theoretical study of cellobiose conversion by supported metal catalysts

Using density functional theory and metadynamics simulations with density functional tight-binding theory, we study cellobiose hydrolysis and glucose hydrogenation with SiO2-supported Pt and Pd catalysts in hot water, relevant to green cellulose conversion. We found that cellobiose can be hydrolyzed by hydrogen atom adsorbed on metal or proton spilled-over SiO2 to form glucose. Glucose can then be hydrogenated by hydrogen atoms adsorbed at metal/water interface forming sorbitol. The reaction barriers of hydrolysis and hydrogenation at Pt/water interface are lower than at Pd/water interface, which explains an experimental finding that Pt performs better than Pd as a catalyst.

Hydrogen diffusivity in dislocation, grain boundary, and lattice of α-Fe based on electrochemical hydrogen permeation experiments and Maxwell-Garnett calculations

We elucidate the hydrogen diffusivity in α-Fe with different dislocation densities, grain sizes, and textures obtained by different annealing after cold rolling based on electrochemical hydrogen permeation experiments and Maxwell-Garnett calculations. A unique inflection point was found to calculate the hydrogen diffusion coefficient, which reflects the threshold from accelerating to decelerating hydrogen diffusion. Texture has significant influences on hydrogen diffusion, and hydrogen atoms in α-Fe lattice diffuse along <111> direction much slower than in other directions. Based on Maxwell-Garnett calculations, the hydrogen diffusion coefficients of dislocations, grain boundaries, and α-Fe isotropic lattice are 4.4×10−4, 2.3×10−4, and 2.5×10−10 m2/s, respectively.

Effect of Adding Al on the Phase Structure and Gettering Performance of TiZrV Non-Evaporable Getter Materials.

Titanium zirconium vanadium (TiZrV) is a widely used non-evaporable getter (NEG) material with the characteristics of a low activation temperature and a large gas absorption capacity. At present, the research on TiZrV getters mainly focuses on the thin-film state, with little research on the bulk state. In this paper, a TiZrV getter was optimized by adding Al, and the phase structure, activation properties, and gettering performance were studied. With the addition of Al, the α-Zr phase and Ti2Zr phase changed into the Ti-Zr phase and Al-Zr, Al-Ti phase. The newly generated phase promoted the diffusion of hydrogen and oxygen atoms. The activation temperature decreased significantly, as shown in the in situ XPS results. The H2 and CO gettering performance of TiZrVAl samples was promoted to 2073 cm3·s-1 and 1912.8 cm3·s-1, increased by 40.7% and 40.3%. This paper provides valuable ideas for optimizing the properties of bulk TiZrV getters.