Adsorption Of Hydrogen Molecules Research Articles

Hydrogen storage in lithium, sodium and magnesium-decorated on tetragonal silicon carbide

Motivated by the widespread application and fascinating properties of various silicon-carbon nanomaterials, we have extensively investigated the properties of tetragonal silicon carbides (t-SiC) monolayer as a novel 2D material for hydrogen storage.Using calculations of the density functional theory comprising van der Waals interactions of type vdW-DF2-C09x, the structural stability, electronic properties and hydrogen molecules adsorption energies on the surface of pure t-SiC were investigated.The results show that adsorption energies of H2 molecules in this system are stronger than that of graphene. We also found that the decoration with alkali (Li, Na) and alkaline-earth (Mg) metals atoms increases the stability of hydrogen compared to the pure system. The studied system decorated with 8 elements of Li/Na/Mg is able to adsorb up 24 molecules of hydrogen and reaches a gravimetric capacity of 6.50, 5.54 and 5.48 wt%, respectively. The desorption temperatures found are significantly high compared to other 2D systems.

A DFT study on the hydrogen storage performance of MoS2 monolayers doped with group 8B transition metals

The adsorption of hydrogen (H2) molecules on MoS2 monolayers doped with Fe, Co, Ni, Ru, Rh, Pd, Os, Ir or Pt was calculated via first-principle density functional theory (DFT). The H2 was found to interact most strongly with the MoS2 doped with Os with a higher adsorption energy of −1.103 eV. Investigations of the adsorptions of two to five H2 molecules on Os-doped MoS2 monolayers indicate that there are at most four H2 interacting stably with the substrate with a promising average adsorption energy of −0.792 eV. Molecular dynamics simulations also confirmed that the four H2 molecules can still be reasonably adsorbed and stored on the Os-doped MoS2 monolayer with a comparable average adsorption energy of −0.713 eV at 300 K. This study indicates that MoS2 monolayer doped with Os is a promising substrate to interact strongly with H2 and can be applied to effectively store H2 at room temperature.

Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials

In this study, we proposed that homo superalkali NM4 clusters with high tetrahedral geometry, can be applied to develop high-performance hydrogen storage materials. Moreover, their special bonding structures and chemical stability make them ideal units for decoration of different kinds of pristine monolayers. We made a trial to decorate the NLi4 clusters onto the 1D graphene nanoribbon, and employed density functional theory (DFT) computational studies to solve its electronic structure, and further evaluate its applicability in hydrogen storage. We found that the electronic charges on Li atoms were successfully transferred to the pristine monolayer, thus a partial electronic field around each Li atom was formed. This subsequently leads to the polarization of the adsorbed hydrogen molecules, and further enhances the electrostatic interactions between the Li atoms and hydrogen. Each NLi4 cluster can adsorb at most 16 hydrogen molecules. For this novel material, its total capacity of hydrogen storage can reach to 11.2 wt %, surpassing the target value of 5.5 wt %, set by the U.S department of energy (DOE) [1], making itself an ideal unit for advanced energy materials design.

Computational exploration of magnesium-decorated carbon nitride (g-C3N4) monolayer as advanced energy storage materials

Density functional theory (DFT) computational studies were conducted to explore the hydrogen storage performance of a monolayer material that is built on the base of carbon nitride (g-C3N4, heptazine structure) with decoration by magnesium (Mg). We found that a 2 × 2 supercell can bind with four Mg atoms. The electronic charges of Mg atoms were transferred to the g-C3N4 monolayer, and thus a partial electropositivity on each adsorbed Mg atom was formed, indicating a potential improvement in conductivity. This subsequently causes the hydrogen molecules’ polarization, so that these hydrogen molecules can be efficiently adsorbed via both van der Waals and electrostatic interactions. To note, the configurations of the adsorbed hydrogen molecules were also elucidated, and we found that most adsorbed hydrogen molecules tend to be vertical to the sheet plane. Such a phenomenon is due to the electronic potential distribution. In average, each adsorbed Mg atom can adsorb 1–9 hydrogen molecules with adsorption energies that are ranged from −0.25 eV to −0.1 eV. Moreover, we realised that the nitrogen atom can also serve as an active site for hydrogen adsorption. The hydrogen storage capacity of this Mg-decorated g-C3N4 is close to 7.96 wt %, which is much higher than the target value of 5.5 wt % proposed by the U.S. department of energy (DOE) in 2020 [1]. The finding in this study indicates a promising carbon-based material for energy storage, and in the future, we hope to develop more advanced materials along this direction.

Lithium clusters on graphene surface and their ability to adsorb hydrogen molecules

This research describes the theoretical study of the adsorption of lithium clusters on graphene and the ability to capture hydrogen molecules. The results of the studied structures showed that the [Li1C54H18]+ system is capable of accepting three hydrogen molecules showing adsorption energies of 0.12 eV. On the other hand, it is important to note that in [LinC54H18] n = 2–6 systems, the lithium atoms that do not interact with the graphene surface, they can adsorb up to four hydrogen molecules. The [Li6C54H18]4H2 system presented a higher adsorption energy value of 0.31 eV. Finally, the Li–H2 interactions were characterized by a NBO analysis, which showed that hydrogen atoms are the donors and lithium atoms are the acceptors.

Strain and defect engineering of graphene for hydrogen storage via atomistic modelling

The adsorption of hydrogen molecules on monolayer graphene is investigated using molecular dynamics simulations (MDS). Interatomic interactions of the graphene layer are described using the well-known AIREBO potential, while the interactions between graphene and hydrogen molecule are described using Lennard-Jones potential. In particular, the effect of strain and different point defects on the hydrogen storage capability of graphene is studied. The strained graphene layer is found to be more active for hydrogen and show 6.28 wt% of H2 storage at 0.1 strain at 77 K temperature and 10 bar pressure. We also studied the effect of temperature and pressure on the adsorption energy and gravimetric density of H2 on graphene. We considered different point defects in the graphene layer like monovacancy (MV), Stone Wales (SW), 5-8-5 double vacancy (DV), 555–777 DV, and 5555-6-7777 DV which usually occur during the synthesis of graphene. At 100 bar pressure, graphene with 1% concentration of MV defects leads to 9.3 wt% and 2.208 wt% of H2 storage at 77 K and 300 K, respectively, which is about 42% higher than the adsorption capacity of pristine graphene. Impact of defects on the critical stress and strain of defected graphene layers is also studied.

Effect of transition metal (Cu and Pt) doping/ co-doping on hydrogen gas sensing capability of graphene: A DFT study

Carbon nano-materials are found to demonstrate good hydrogen gas sensing capability and researchers are trying their modified derivatives for enhanced sensitivity. Studies have confirmed improvement in sensing performance of graphene when doped with N or Si or Sb. However, effect of the doping of graphene with transition metals of comparable size on its hydrogen sensing properties has not yet been studied. In the present study, we investigated the sensitivity of pristine graphene, Pt-doped graphene; Cu-doped graphene and Pt–Cu co-doped graphene surface towards hydrogen molecule adsorption utilizing density functional theory (DFT) by ab initio method. The adsorption energies for the optimized geometries have been calculated to probe the suitability and effectiveness of the modified graphene structures for Hydrogen sensing. In addition, the electronic properties for instance charge transfer analysis, band gap and density of states have also been taken into consideration. The reactivity of graphene surface for hydrogen adsorption was found to be greatly enhanced with Pt–Cu co-doped graphene surface as demonstrated by the adsorption energies and electronic properties.

Storage and permeation of hydrogen molecule, atom and ions (H+ and H−) through silicon carbide nanotube; a DFT approach

The barriers for the encapsulation and decapsulation of hydrogen ions (cationic hydrogen and hydride), atom, and molecule through silicon carbide nanotube are thoroughly studied. DFT method is selected to measure the kinetic barriers for the passage of hydrogen atom, ions and molecule through nanotube via scanning potential energy surface. The kinetic barriers for the passage (encapsulation and decapsulation) of hydrogen are very important to understand the mechanism of hydrogen storage and release. The barriers for the permeation of H, H+ and H− across SiC nanosheet are lower compared to hydrogen molecule (H2). The exohedral and endohedral adsorption of hydrogen ions (cation and anion), atom and exohedral hydrogen molecule on silicon carbide are exothermic in nature. Whereas the encapsulation of hydrogen molecule in silicon carbide is endothermic. Electronic properties are analyzed through measurement of energy gap between highest occupied and lowest unoccupied molecular orbitals gap (GH-L) and the density of state (DOS) spectra. The GH-L analysis reveals that endohedral complexes have more pronounced effect on electronic properties compared to exohedral complexes. The SiC nanotube has highly favorable properties for storage and release of hydrogen ions, and atom.

Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene

Hydrogen is considered one of the most promising source of clean and renewable energy as an alternative for environment polluting fossil fuel resources. The safe and reasonable volumetric density storage represent the main problem facing the hydrogen technology. Most of the research nowadays are focusing on development of new technologies for solid state storage of hydrogen. At the present study, The adsorption of hydrogen molecule (H2) has been studied on the supercell (3 x 3 x 1) of pure graphene and doped graphene with boron atom and adsorbed with lithium atom by first principle calculations with DFT method. We choice local density approximation (LDA) To describe the exchange-correlation energy between the interacting electrons and the basis set (Double Numerical Plus polarization DNP), the regions of a Brillion zone are set to (2 x 2 x 1). The binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom was between (0.2-0.4 eV) and with a storage ratio (6.74 wt.%), Which meets the gravitational capacity standard specified by the energy department, And the binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom and doped with the boron atom was between (0.23-0.32 eV) and with a storage ratio (6.67 wt.%), Thus meeting the standard for the final mass capacity (6.5 wt.%) Specified by the Department of Energy. We conclude that the doping of the boron atom into one of the six graphene rings in the large unit cell (3 × 3 × 1) played a major role in increasing the stability of the graphene surface and reduce the binding energy that contributes to reducing the temperature of the hydrogen desorption process.

Effect of monovacancy on stability and hydrogen storage property of Sc/Ti/V-decorated graphene

With the depletion of fossil fuels and the environmental problems, the development and utilization of new energy resources is imminent. Hydrogen energy is one of the main new energy sources in the 21st century. Finding stable and efficient hydrogen storage materials is the key to achieving the hydrogen economy. Transition metal (TM)-decorated graphenes have been widely studied as hydrogen storage materials theoretically, but they suffer metal agglomeration and H<sub>2</sub> dissociation. Our calculations show that the reconstruction energy of Sc, Ti, V decorated pristine graphenes in the process of adsorption and desorption of hydrogen molecules are only 0.00, 0.12 and 0.08 eV, respectively. The adsorption energy values of the first H<sub>2</sub> dissociation adsorption on the Sc, Ti, V decorated pristine graphenes are –1.34, –1.34, and –1.16 eV, respectively. So, some hydrogen molecules are difficult to desorb at room temperature and medium pressure. In this paper, the stability and hydrogen storage properties of Sc, Ti, V decorated monovacancy graphene are also investigated based on density functional theory. The results show that the binding energy values between Sc, Ti, V and themonovacancy graphene are –6.93, –8.82, –9.30 eV, respectively, which indicate monovacancy can effectively avoid metal aggregation. The Sc, Ti and V atoms decorated on the monovacancy graphene would transfer more electrons to the carbon material with charge of +1.24|<i>e</i>|–+1.37|<i>e</i>|. They can adsorb 7, 3 and 4 hydrogen molecules through electrostatic interaction. When a monovacancy is introduced, all of the hydrogen molecules are adsorbed in molecular form. The average adsorption energy values of H<sub>2</sub> are –0.13, –0.20 and –0.18 eV, respectively, which are in the best energy range for the adsorption/desorption process at room temperature and medium pressure. The most important thing is that their deformations in the adsorption/desorption process are very small, which is conducive to the rapid hydrogen adsorption/desorption. The calculated results show that the monovacancy introduction can effectively solve the two major problems, i.e. metal agglomeration and hydrogen molecular dissociation during hydrogen storage on Sc, Ti, V decorated pristine graphenes. The research in this paper will be helpful to further understand the hydrogen storage mechanism of 3d TM-decorated carbon nanomaterials.

Grand canonical Monte Carlo simulation on the hydrogen storage behaviors of the cup-stacked carbon nanotubes at room temperature

The hydrogen uptake of a novel type of cup-stacked carbon nanotubes (CSCNTs) are investigated by the Grand Canonical Monte Carlo simulation at 298 K and 1–10 MPa. The differences of the hydrogen storage behaviors between the truncated cone of CSCNTs and the cylinder of carbon nanotubes (CNTs) are studied. The effects of apex angle and interlayer distance of the truncated cone are also considered. The simulated results show that the hydrogen uptake of the truncated cone is higher than that of the cylinder. Compared with the cylinder, the adsorbed hydrogen molecules of the truncated cone can distribute uniformly. With the decrease of apex angle, the C–H interaction becomes stronger and then the hydrogen uptake increases. CSCNTs with the interlayer distance of 7 Å have the optimum hydrogen uptake. The excessively large interlayer distance will weaken the C–H interaction and result in the decrease of hydrogen uptake.

Carbon Nanotubes Supported Ru–Mo Bimetallic Catalyst and the Performance in Liquid Phase Hydrogenation of Glycerol with Phosphotungstic Acid

A series of Ru and Mo bimetallic catalysts supported on carbon nanotubes were prepared and applied in glycerol hydrogenation. The surface chemical and physical properties of the catalysts were characterized and the potential active sites of the catalysts were investigated from the aspects of the performance of glycerol hydrogenation. By combining the characterization analysis and the catalytic performance, it showed that the existence of “MoOx-Ru” on the surface of the catalyst material was beneficial to improve the adsorption of secondary –OH and the hydrogenation performance of glycerol. Moreover, the addition of phosphotungstate acid in the reaction system was favorable for the dehydration of glycerol molecules, and the chemical adsorption and dissociation of hydrogen molecules. The optimal catalyst Ru–1%Mo/CNTs exhibited a good performance with 55.2% of glycerol conversion and 96.8% selectivity to C3 alcohols (1,2-propanediol, 1,3-propanediol, n-propanol) with 26.4% of 1,3-propanediol when 0.12 g phosphotungstate was added into the catalytic system. These findings provide a promising approach for the rational design of glycerol hydrogenation catalytic system and the development of bimetallic materials.

Enhancement of hydrogen storage capacities of Co and Pt functionalized h-BN nanosheet: Theoretical study

Density functional theory calculations were performed to examine the geometries, electronic structures and thermodynamic properties of high hydrogen storage performances media of Co and Pt functionalized two different sites of carbon doped h-BN nanosheets named CB-doped and CN-doped h-BN. Fundamental aspects such as interaction energy, frontier orbitals, natural bond orbital, charge transfer, molecular electrostatic potential and the partial density of states are demonstrated to analyze the adsorption properties of H2 molecules. The Co-CB-BN, Co-CN-BN, Pt-CB-BN, and Pt-CN-BN systems yielded the gravimetric densities 12.958, 11.833, 4.937 and 4.944%, respectively. Our results revealed that H2 molecules are introduced sequentially on the Co and Pt that decorated upper and lower of CB-doped h-BN and the H2 uptake capacity are found to be 24.909 and 10.788% respectively, well above the gravimetric DOE target is achievable. In addition, two binding mechanisms contribute to the adsorption of hydrogen molecules have been discussed: (i) polarization of the H2 under the electric field produced by the decorated Co and Pt (ii) hybridization with σ orbitals of H2. The hydrogen desorption enthalpy and temperatures suggest that the Co and Pt at CB-doped and CN-doped BN are easy to desorb hydrogen molecules. These results lead to open a prospect of a promising and excellent nanostructural system to enhance the hydrogen storage performances at ambient temperature with application to fuel cells. Finally, unless the attack of oxygen, water and carbon monoxide to the surface is restricted, its strong binding to the design frameworks will block any practical application site for hydrogen storage.

Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have attracted much attention for the adsorption of small molecules, due to the large size of the cavities. In this study, we investigate the adsorption and diffusion of hydrogen (H2) and carbon monoxide (CO) guest molecules to the UiO-66 framework, as one of the most widely used MOFs, by using Monte Carlo simulation method. The results prove that an increment in the temperature decreases the amount of the adsorbed H2 and CO on the UiO-66 framework. While an enhancement of the pressure increases the amount of the adsorbed H2 and CO on the UiO-66 framework. Besides, the adsorption of H2 and CO on UiO-66 is the type I isotherm. The calculated isosteric heat for CO/UiO-66 is slightly higher than that of H2/UiO-66. The means of square displacement (MSD) value is less for CO molecule; hence, the movement of the guest molecule within the host cavity slows down and the guest molecule travels a shorter distance over a period of time. The guest molecule with higher molecular mass possesses less mobility, and therefore, it will have less permeability.

WITHDRAWN: Hydrogen molecule detection based on Ti-embedded single vacancy defective stanene monolayer as an appropriate sensing material: A DFT study

Abstract Density functional theory calculations were carried out to investigate the interaction between hydrogen molecule and pristine/Ti-embedded defective stanene nanosheets. Ti embedding in stanene provides a satisfied surface for hydrogen molecule adsorption and sensing as can be evidenced by the enhanced adsorption energy on the Ti-embedded stanene system. The van der Waals (vdW) interactions were included to obtain the stable geometrical structures of stanene monolayers with adsorbed hydrogen molecules. Both pure and Ti-embedded stanene nanosensors exhibited semiconducting behavior as confirmed by the electronic band structure diagrams. Besides, the Ti doping provides a band gap opening for stanene at the Fermi level. The charge density difference and total electron density plots also revealed the accumulation of electron density on the adsorbed hydrogen molecule. Furthermore, there are electron depletion between the hydrogen molecule and stanene nanosheet, indicating the weak physical interaction between them. The work function was slightly reduced after doping of Ti atom, as well as the binding of hydrogen molecules on the Ti-embedded stanene sensors. The calculated recovery time values showed the unique reusability of the stanene based hydrogen molecule sensors. These insights would be quite relevant to the rational design of novel Ti-embedded stanene based sensors for hydrogen molecule detection.

Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage

There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon—preventing the adverse effects of clusterization—while beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms.

Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

Adsorption of hydrogen molecules on the surface of two-dimensional sheets is extremely challenging due to the non-polar nature of the molecules. Though the adsorption occurs on the surface of the two-dimensional sheets, the adsorption energy tends to be weak. There are a few factors such as delocalized electrons, adsorption sites, the curvature of adsorbent and adsorption orientation which play a vital role in the adsorption of hydrogen molecule. Thus, the primary objective of the present work is focusing on the adsorption factors and giving a range of ideas to increase the adsorption of hydrogen molecules on the surface of two-dimensional defected graphene sheets. In order to explore in a wide range, four different graphene defects such as 5-8-5, 55-77, 555-777 and 5555-6-7777 sheets are taken and each sheet is doped with B and N atoms. Interestingly, the obtained results show that hydrogen orientation and adsorption sites are playing a vital role in hydrogen storage. Addition of N atom in the sheets increases the delocalized electrons and the addition of B atoms increase the localized electrons in the system. The N-doped sheets are behaving as a donor (n-type semiconductor) and B-doped sheets are behaving as acceptors (p-type semi-conductors). The bandgap of H-terminated bare 5-8-5, 55-77, 555-777 and 5555-6-7777 sheets are in the order of 5-8-5 and 55-77 > 5555-6-7777 > 555-777. The hydrogen adsorption values on the specific sheet with the perpendicular orientation of hydrogen molecule provide maximum adsorption energy value of − 80 meV. Similarly, the specific sheet with a parallel orientation of hydrogen provides the minimal adsorption energy value of − 9 meV. The overall B/N-doped 5-8-5, 55-77, 555-777 and 5555-6-7777 ranges from − 9 to − 80 meV which is lesser than the required adsorption energy value of 100 meV. Though the results are slightly low, the exploration provides clear insights on the Hydrogen adsorption on the surface of graphene defects and a possible way to enlarge the adsorption energy. The obtained results further show that the fusion points of pentagonal and hexagonal rings possess more delocalized electrons which are favourable for hydrogen adsorption.

Modeling of Hydrogen Storage Utilizing Silsesquioxane Cages: Adsorption and Quasi-Dynamic Simulations of Encapsulation of H2 Molecule into Silsesquioxane Cages

Solid-state hydrogen storage may be the only promising way for mobile applications of hydrogen energy since it is safe, quickly reversible, cost-efficient, and with high volumetric energy density at standard conditions. Silsesquioxane and its derivatives seem well suited for solid-state hydrogen storage and have attracted many experimental and theoretical researchers. In the present work, we have systematically studied four cages of T8, T10, and T12 (D2d and D6h) for hydrogen storage including adsorption and encapsulation of hydrogen molecules. We find that silsesquioxane cages have up to about 4150 m2/g SSA (Specific Surface Area) and 7.81%wt for hydrogen storage. These calculated values are comparable with the highest hydrogen-storage values of metal-organic frameworks, porous polymer networks, and covalent organic frameworks. In addition, we use quasi-dynamic method to study the encapsulation of hydrogen molecules into these cages because of the timescale limitation of ab initio molecular dynamics. Thermodynamic parameters such as enthalpy and Gibbs free energy at different temperatures are calculated during the insertion processes. We find that the insertion process of hydrogen molecule into T12 (D6h) cage is almost energy conserved and its energy barriers of enthalpy and free energy are moderate at standard conditions.

Acid properties of Ni-modified ZSM-12: A first-principles Study

The catalytic performance of zeolites in industry can often be enhanced by modification with transition metals and Ni is one of the most widely used transition metals for the hydrogenation and dehydrogenation catalysts. In this work, the structure and acid properties of Ni-modified HAl-ZSM-12 zeolites were investigated by the dispersion corrected periodic density functional theory. The results indicate that single Ni atoms can reduce the H atoms in the zeolites into H2 molecule, whereas the Ni clusters like Ni2 cannot. The quantity of Brønsted acid sites may decrease after the modification with single Ni atoms; the Ni atoms in the zeolites are oxidized and work as strong Lewis acid sites, which may weaken the Lewis acidity of Al3+. After modification with Ni, the Ni-modified ZSM-12 displays greater ability to adsorb hydrogen molecules. The adsorbed hydrogen molecules are dissociated to negatively charged H atoms, which do not function as Brønsted acid sites. Due to the transfer of electron from the Ni atoms to the pre-adsorbed H atoms, as revealed by the adsorption energy of NH3, the pre-adsorption of hydrogen on the Ni-modified ZSM-12 zeolites can enhance the Lewis acidity.

Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration

This paper has addressed the sensing capabilities of black phosphorene (BP) modified through ZnO decoration and doping at the HSE06/TZVP level of theory. For the ZnO-decorated (PZ) material, the hydrogen molecule adopted a parallel configuration with respect to the ZnO bond. On the two ZnO-doped (ZP) nanosensors, however, the first hydrogen molecule preferred the placement above the Zn atom. An ideal substitution of ZnO with retrieving lattice structures of defective BP to the pristine arrangement was highly favored (−127.03 kcal/mol). The stabilization of hydrogen molecules on all sensors was relatively weak (up to −3.03 kcal/mol), however. Indirect band structures were observed for both PZ (decorated) and ZP (doped) sensors. The PZ sensor performed quite better (with a gas sensitivity of 410.0%) compared to the ZP counterpart. The work function was decreased in all cases after the incorporation of ZnO or the adsorption of hydrogen molecules. The obtained data confirmed that the pristine BP could be converted into a reusable hydrogen sensor through ZnO doping and particularly decoration, having a recovery time of 43 ps at room temperature. We also made an account of the effect of temperature, selectivity, surface diffusion, and the electronic properties of the improved sensors. Importantly, the PZ sensor was found to be more selective toward hydrogen.