Hydrogen Content Research Articles

SnO2-Co3O4 nanocomposite sensor: Achieving ultra-selective hydrogen detection in mixed gas environments

This paper addresses the long-standing challenge of poor selectivity in MOS sensors towards gases with similar properties, exemplified by the difficulty in distinguishing between H2 and CO in mixed environments. In this paper, n-SnO2/p-Co3O4 nanocomposites have been prepared as sensing materials by a straightforward pyrolytic bimetallic organic framework method. Optimal hydrogen detection is achieved with a Sn: Co molar ratio of 1:0.15, demonstrating a high response (S=Ra/Rg=22.75 for 300 ppm H2) and exceptional anti-interference capability against CO (SH2/SCO=11.67) at 325°C. Furthermore, the incorporation of Extreme Learning Machine (ELM) model for predicting hydrogen concentration significantly reduces the interference effect common in mixed gases, achieving a high prediction accuracy a remarkably low relative error of just 0.6 %. The mechanism behind the enhanced sensitivity and selectivity of the sensor is elucidated in the paper, offering both theoretical insight and practical solution to the issue of selectivity in MOS sensors.

Effect of hydrogen concentration, initial pressure and temperature on mechanisms of hydrogen explosion in confined spaces

Hydrogen as a renewable clean energy raises industrial safety and environmental issues. Studying the mechanism of hydrogen explosion in confined space is significant for guiding the risk assessment and efficient use of hydrogen energy. This paper used a 20 L explosion chamber to explore the effect of initial concentration changes on the hydrogen explosion and verify the model, the CHEMKIN simulation software was used to qualitatively and quantitatively evaluate the dynamic behavior characteristics of hydrogen explosion in confined space under different initial conditions, and the variation law of physical process of hydrogen explosion under different influencing factors in confined space was revealed from macro-micro perspectives. This study shows that the maximum explosion temperature and pressure under fuel-rich conditions are generally higher than those under fuel-lean conditions. The induction period of the hydrogen explosion reaction gradually shortens as the initial pressure increases, there is a negative temperature coefficient effect of ignition delay at the initial temperature of 800 K. In addition, compared with the initial pressure, higher explosion temperature and faster reactant mixing speed significantly affect the gas explosion reaction rate. The molar fractions of free radicals H, O, and OH show an inverted V-shaped relationship with the initial hydrogen concentration, and there is a hysteresis phenomenon in the final molar fraction peak of H free radicals; Sensitivity analysis indicates that free radicals are mainly responsive to the intermediate reaction R16 (forward direction) and R9 (reverse direction), thereby affecting parameters such as explosion pressure and temperature. These research findings can provide theoretical support for developing hydrogen explosion suppression technology.

Efficient ammonia conversion in proton conducting fuel cells: Combined application of dendritic anodes and nanofiber catalysts

Ammonia, with its high hydrogen content, serves as an optimal carbon-free medium for indirect hydrogen storage, making it ideal for fuel cells. Nevertheless, the limited anodic catalytic activity of Proton-conducting solid oxide fuel cells (PCFCs) significantly hampers NH3 utilization efficiency and overall performance. This study introduces efficient nano-catalysts deposited onto dendritic anodic microchannels, leading to the formation of an in-situ ammonia decomposition reactor for internal ammonia gas conversion. Compared to conventional cells, this cell, equipped with a catalyst bed, shows a 25% increase in peak power density and a 20%–30% enhancement in NH3 utilization efficiency. Additionally, ammonia undergoes efficient decomposition on anodic metallic nickel, which prevents nickel nitridation and improves cell stability. The augmented stability of these cells is evidenced by their prolonged operational lifespan under constant current conditions, extending from 63 to 108 h, thus marking a substantial enhancement in the system's durability and reliability.

Hydrogen production from ammonia decomposition in electric field over La-based materials

Hydrogen is rapidly emerging as a pivotal clean energy carrier for both stationary and transport applications. However, the storage of hydrogen as compressed gas at high pressures poses significant challenges in terms of cost, transportation, and safety. Chemical storage, particularly using compounds like ammonia, has emerged as a viable alternative due to its high hydrogen content and narrow flammable range. This study investigates the catalytic decomposition of ammonia under an electric field using Ni based La2O3 catalysts. The catalytic performance is evaluated in terms of ammonia conversion and energy efficiency. High catalytic activity is obtained in the presence of 15 wt%NiO/La2O3, the energy efficiency is 0.29 mmol/kJ. This is attributed to the semiconducting properties of NiO. Catalyst characterization techniques, including X-ray diffraction, transmission electron microscopy, and photoelectron spectroscopy, provide insights into catalyst morphology, chemical composition before and after reaction. It is shown that hydroxylation of La2O3 proceeds during ammonia decomposition and a reaction mechanism is provided.

Temperature-dependent hydrogen-induced crack propagation behaviour and mechanism in polycrystalline α-iron: Insights from molecular dynamics simulations

Understanding the interactions between hydrogen and material integrity in polycrystalline α-Fe is essential for advancing the reliability of critical infrastructure and energy systems. In this study, molecular dynamics simulations were implemented to pinpoint the crack propagation behaviour and mechanism in polycrystalline α-Fe under various hydrogen concentrations and temperatures. The results show that a phase transition from body-centred cubic to face-centred cubic structure first occurs at the crack tip, followed by grain boundary-mediated plasticity activities at room temperature devoid of hydrogen. A limited amount of hydrogen atoms (H/Fe atomic ratio<1%) induces twinning emission from the tip, and increasing temperature further enhances dislocation plasticity as a consequence of decreased unstable stacking fault energy, thereby leading to the blunting of the crack tip. At high hydrogen concentrations (H/Fe atomic ratio>1%), the formed hydrides ahead of the crack tip suppress the phase transition, and concurrently temperature-enhanced dislocation plasticity disappears. As a consequence, the crack propagation proceeds via grain boundary cavity nucleation and growth, and ultimately evolves into intergranular fracture. These findings provide an atomistic-level explanation for temperature-dependent hydrogen-crack interaction mechanisms, and reveal a transition in the fracture mode from ductile transgranular to intergranular failure associated with locally high hydrogen concentrations found in the experiments.

Hydrogen-enhanced microbanding in an austenitic FeMnAlC low-density steel: Effect on hydrogen embrittlement resistance

We have investigated the influence of 101 mass ppm hydrogen content on the room temperature deformation structure and mechanical behavior of an austenitic Fe30Mn6.5Al0.3C (wt.%) low-density steel by several electron microscopy techniques, such as electron channeling contrast imaging (ECCI), electron backscatter diffraction (EBSD), and scanning transmission electron microscopy (STEM). The steel exhibits a high hydrogen embrittlement resistance associated with a moderated increase in strength (yield stress increase of 10%) and ductility (increase in the elongation to fracture of ∼ 8%). Analysis of the deformation structure reveals that hydrogen influences the deformation behavior by promoting deformation mechanisms associated with inhomogeneous plasticity (hydrogen-enhanced deformation banding (HEDB)) and strain localization (hydrogen-enhanced microbanding (HEMB)). These deformation mechanisms are ascribed to hydrogen-induced effects on dislocation plasticity, resulting in macroscopic kink bands, sub-micron localized strain gradients, and localized shear at cell blocks. We find that HEMB plays a relevant role in the deformation behavior of sub-micron localized strain gradients by promoting plastic relaxation and the enhanced storage of geometrically necessary dislocations within them. These effects mitigate the activation of damage mechanisms and enhance the strain-hardening capacity, contributing to the high HE resistance of the steel, comparable to that of high HE-resistant fcc alloys and steels.

Influence of hydrogen uptake on additive manufacturing and conventional austenitic stainless steels 316L

This study investigates the hydrogen embrittlement resistance of 316L stainless steels fabricated via conventional manufacturing (CM) and directed energy deposition (DED) additive manufacturing (AM). The hydrogen effect on the mechanical properties of these samples has been examined through a combination of microstructural investigation correlated with hydrogen solubility and trapping. Results show the CM sample has a lower solubility of hydrogen with a relatively low dislocation density. In the case of the as-built AM sample, the higher amount of hydrogen is linked with a deterioration in the mechanical behaviours of the steel (strength/elongation) and a higher hydrogen embrittlement sensitivity. This deterioration can be attributed to the higher misorientation density in AM material with a larger grain size. Conventionally, global hydrogen concentration is measured from thermal desorption spectroscopy (TDS), however this study presents a new measurement using glow discharge optical emission spectroscopy (GDOES). This method provides a new insightful understanding of hydrogen embrittlement with local hydrogen distribution and a comparison for existing standards.

Optimizing Hydride Stability in U-ZrHx Nuclear Fuel: The “Goldilocks Radius”

Nuclear-powered microreactors show great promise for opening new nuclear energy markets due to the flexibility offered by their rapid/streamlined in-factory fabrication, transportability, and self-regulating nature. The economic benefits of any commercialized nuclear reactor, however, rely on the system’s ability to produce large amounts of heat and efficiently convert that heat into electrical power reliably for long periods of time. Uranium-zirconium hydride (U-ZrHx) is currently being considered for compact reactor designs because it is a well-known nuclear fuel system that is self-moderating, but this fuel, which has historically been used for research reactors, has not been optimized for commercial power production. This paper analyzes the hydride stability of standard 304 stainless steel–clad U-ZrHx fuel under commercially relevant conditions. Fuel element design parameters, including physical dimensions, as-fabricated hydrogen content, burnup, peak fuel temperature, temperature gradient, operational fuel cycle duration, and volumetric heat generation rate, are discussed with a focus on hydrogen distribution and phase stability within the fuel element. Hydride stability declines more rapidly as the coolant temperature, burnup, and fuel cycle duration increase. Using a fuel-cladding gap material with heat transfer properties superior to air, such as helium or sodium, is essential to prolonging fuel hydride stability. The fuel’s physical dimensions are also important. At very small fuel diameters, the H/Zr ratio in the fuel meat decreases too rapidly due to the hydrogen content’s dependence on fuel meat volume. Conversely, the fuel meat temperature and temperature gradient exacerbate hydrogen loss at very large fuel diameters. We find that the most important parameter to consider when optimizing the hydride stability of U-ZrHx fuel is the relationship between the fuel meat radius and the power density in the fuel. A simple equation is empirically determined that relates the “Goldilocks radius,” that is, the fuel radius for which the H/Zr ratio is most stable, to the power density in the fuel.

Experimental and numerical studies on hydrogen leakage and dispersion in underground parking garages: Impact of leakage direction on safety considerations

Hydrogen leakage in confined spaces poses significant safety risks in hydrogen energy applications, potentially leading to fires and explosions. This paper focuses on the accident scene of hydrogen leakage and dispersion in underground parking garages. A medium-scale model (1/10) of an underground parking garage is designed and built to study the characteristics of the dispersion of hydrogen leaked from hydrogen fuel cell vehicles (HFCVs) in underground garages using experimental and numerical simulation methods. This paper focused on analyzing the dispersion characteristics of hydrogen leaked from hydrogen fuel cell vehicles (HFCVs) within these environments, with particular attention given to the influence of leakage direction—upward, horizontal, and downward—on hydrogen concentration distribution over space and time. For instance, it was observed that under equivalent flow rates, upward leakage tends to result in higher hydrogen concentrations at the leakage site. Conversely, downward leakage promotes wider hydrogen diffusion around the source, particularly evident at higher flow rates. Horizontal leakage, comparatively, exhibits lower risk due to greater air volume absorption. Complementing the experimental data, numerical simulations revealed consistent patterns in hydrogen diffusion. Specifically, the simulations illustrated a cyclic accumulation-diffusion-accumulation process. Notably, vertical upward leakage demonstrated the largest volume of regions exceeding a 4 % hydrogen volume fraction, whereas vertical downward leakage resulted in the greatest volume of regions surpassing an 18.3 % hydrogen volume fraction. This disparity arises from hydrogen accumulation beneath the vehicle in cases of vertical downward leakage. Conversely, regions of high concentration induced by horizontal leakage were the smallest. The study offers valuable insights for the design and construction of HFCVs and parking facilities, providing a theoretical framework for enhancing safety measures.

Quantitative risk assessments of hydrogen blending into transmission pipeline of natural gas

Recently, considerable attention has been paid to blending hydrogen with natural gas transmission pipelines. However, risk assessments using different hydrogen blend concentrations in natural gas pipelines have not been thoroughly investigated. Thus, the main objective of this study is to carry out a quantitative risk assessment of hydrogen blending into the transmission of natural gas. For this, six different concentrations of hydrogen blending, three pipes and four different release holes are used in this study. The effect distance decreased with increasing hydrogen concentration for the jet fire case. For case of vapor cloud explosions, the downwind distance of the maximum explosion overpressure increased with increasing hydrogen concentration. It was also found that as the hydrogen concentration increased, the individual risk was sensitive to adjacent to the pipelines, however, it was less for far-fields. This study is expected to contribute to the safety measures for business sites with hydrogen blending into natural gas pipelines.

Assessment of combustion development and pollutant emissions of a spark ignition engine fueled by ammonia and ammonia-hydrogen blends

Ammonia is a promising carbon-free fuel for internal combustion engines, but its combustion properties are very poor if compared with conventional fuels. Thus, hydrogen enrichment can be the proper solution in order to overtake the issues related to neat ammonia fueling. In this paper, the authors use a 3D numerical model coupled with a chemical kinetic approach to assess the operation of a light-duty spark-ignition engine fueled by neat ammonia and ammonia-hydrogen blends (up to 15% of hydrogen by volume). The proposed model reproduces the analyzed experimental operating points with a good accuracy. As example, considering the in-cylinder pressure peak, the difference between the calculated maximum pressure and the mean measured one ranges between 1.6% and 6.8% for the examined cases. The 3D approach enables an in-depth analysis of flame development that also allows to detect the effect of hydrogen enrichment on both combustion development and emissions. Unburned ammonia trends are captured, reproducing the measured decrease of ammonia emissions for increasing hydrogen enrichment. The emissions of NOx are also well reproduced. Simulations also highlighted that dissociation of ammonia produces H2, which is detected in the combustion chamber also if neat ammonia is burned and, at least according to the chemical mechanism used, not all the produced hydrogen oxidizes. Only very small quantities of intermediates related to ammonia combustion are calculated at exhaust valve opening, decreasing for an increasing hydrogen content in the fuel mixture.

Hydrogen embrittlement of Zircaloy-4 fabricated by ultrasonic additive manufacturing

Ultrasonic additive manufacturing (UAM) was successfully applied to the zirconium material system to create a planar geometry. Following fabrication, SS-J3 type tensile specimens of the UAM and wrought Zircaloy-4 with a nominal gage section of 5 × 1.2 × 0.75 mm were machined for hydriding studies and mechanical testing. The SS-J3 type tensile specimens were gas-charged with hydrogen using a custom system that precisely controls hydrogen gas flow rate, hydrogen partial pressure, and temperature. To avoid altering the UAM material, the maximum process temperature was limited to 550 °C. Using different initial hydrogen gas pressures and flow rates, various hydrogen contents (70–1755 wppm) were achieved for Zircaloy-4 specimens. Tensile testing shows that, regardless of hydrogen content, all UAM specimens measured yield strengths in the range of 557 ± 16 MPa and ultimate tensile strengths of 660 ± 4 MPa. However, total elongation clearly decreased as a function of increasing hydrogen content. At the lowest hydrogen content, the total plastic elongation measured 21.5 %, and this value decreased to less than 2 % when the hydrogen content was increased to 1000 wppm. Cross-sectional optical microscopy images revealed that the hydride distributions are randomly oriented. For the low hydrogen content specimen, these randomly distributed hydrides are isolated from each other. A sandwiched structure, consisting of high-density and low-density layers, was also observed for the specimens with hydrogen content between 200 and 400 wppm. As the hydrogen content increases, the hydrides diffuse into the low-density hydride layers to form a network across the whole specimen. Although the tensile properties of UAM and wrought Zircaloy-4 exhibit the same behavior with increasing hydrogen content, the distinctions in grain orientations led to differences in the hydride orientations at low and intermediate hydrogen concentrations.

Isothermal Reduction Behavior of Oxide Scale on the Surface of Hot‐Rolled Strip Steel Under Different Hydrogen Concentrations

Isothermal Reduction Behavior of Oxide Scale on the Surface of Hot‐Rolled Strip Steel Under Different Hydrogen Concentrations

Investigating the impact of blanching and salt treatment on the drying kinetics of oyster mushrooms

This study aims to evaluate the effect of drying temperature and drying kinetics of the blanched and salt-treated oyster mushrooms. The drying temperatures were from 40 to 80 °C. Evaluations were done on the moisture content, rehydration ratio, and physical changes. The CHNS and FTIR analyses were conducted under optimized drying conditions. The drying kinetics were evaluated and the result discovered that the best drying condition with a good rehydration ratio (6.3) and good quality was the salt treatment sample dried at 60 °C in 6 h. The drying kinetic was explored in five different kinetics models, and the parabolic model proved to be the best model with the highest R2 (1.000), lowest RMSE (7.0899E-05), and MBE (5.02666E-09). The effective moisture diffusivities obtained were 0.4–1.8 × 10−9 m2/s and the activations energy was 36–45 kJ/mol. The drying and treatment processes significantly impact the intensity of functional groups, carbon, hydrogen, and nitrogen contents. This study provides useful insights into the drying process of oyster mushrooms using oven drying.

Analysis of cyclic thermodynamic system combining ammonia gas turbine and transcritical carbon dioxide

Ammonia has attracted significant research attention due to its high hydrogen content and lack of elemental carbon. Unfortunately, the thermal efficiency of ammonia gas turbines is relatively low. To address this problem, this paper proposes a cyclic system that combines an ammonia gas turbine with the T-CO2 power cycle. The cycle, based on comprehensive energy distribution and utilization, makes full use of the cooling capacity of liquid ammonia fuel to cool CO2 below the critical point and uses the waste heat of the ammonia gas turbine in stages. The paper begins by establishing and validating a thermodynamic model of the combined cycle. Numerical simulations show that, under the basic operating conditions, the energy efficiency of the combined cycle is 53.44%. Next, an analysis of the regenerator of the bottom cycle shows that it introduces a low heat source, which avoids a pinch point in the regenerator. Finally, the study investigates how different key parameters affect the performance of the combined cycle. A calculation indicates that changing the temperature and pressure of the ammonia turbine inlet increases the efficiency of the combined cycle by up to 32.75%. The maximum efficiency of the combined thermal cycle is 62.42%. For a gas turbine inlet pressure not exceeding 5 bar, a small pressure ratio improves the cycle efficiency.

Hydrogen permeation behavior and mechanisms in nitrile butadiene rubber composites for hydrogen sealing

As the most widely used sealing component in hydrogen systems, rubber seals are affected by hydrogen over long-term service. Hydrogen molecules can dissolve into rubber materials and diffuse through the material. Studies have shown that adding fillers can enhance rubber's performance, improve its compatibility with hydrogen, and reduce the damage caused by hydrogen diffusion. Therefore, this study integrates experimental hydrogen permeation research with finite element modeling for nitrile butadiene rubber (NBR). The aim is to investigate the influence of filler properties on the microstructure, hydrogen permeation behavior, and hydrogen concentration distribution within NBR. Ultimately, the study elucidates the mechanisms governing hydrogen distribution evolution and permeation in NBR under hydrogen environments. The results indicate that the crosslink density of NBR filled with carbon black (NBR-CB) and silica (NBR-SC) is directly proportional to the filler content. NBR with higher filler content exhibits a lower hydrogen permeation coefficient and superior hydrogen barrier properties. In contrast to silica fillers, carbon black fillers demonstrate strong adsorption and a more pronounced barrier effect against hydrogen molecules, thereby enhancing the hydrogen barrier efficiency. The increase in carbon black's hydrogen solubility (from 2.2 × 10-4 to 16.9 × 10-4 cc(STP)·cm-3(polymer)·cmHg-1) effectively reduces the hydrogen permeation coefficient. In contrast, the rise in carbon black's hydrogen diffusion coefficient (from 0.1 × 10-6 to 4.1 × 10-6 cm2·s-1) exacerbates the overall hydrogen permeation coefficient of NBR-CB, thereby intensifying the hydrogen permeation process.

Relationship between Texture, Hydrogen Content, Residual Stress and Corrosion Resistance of Electrodeposited Chromium Coating: Influence of Heat Treatment.

Electrodeposited chromium plating continues to be widely used in a number of specialized areas, such as weapons, transport, aerospace, etc. However, the formation of texture, hydrogen content and residual stress can degrade the serviceability and lead to material failure. The effect of post heat treatment processes on the relationship of texture, hydrogen content, residual stress and corrosion resistance of hexavalent [Cr(VI)] chromium coatings deposited on Cr-Ni-Mo-V steel substrates was investigated. Macrotexture was measured by XRD. Microtexture, dislocation density and grain size were studied by EBSD. With the increase of the heat treatment temperature, it was found that the fiber texture strength of the (222) plane tended to increase and subsequently decrease. Below 600 °C, the increase in the (222) plane texture carried a decrease in the hydrogen content, residual stress, microhardness and an increase in the corrosion resistance. In addition, crack density and texture strength were less affected by the heat treatment time. Notably, relatively fewer crack densities of 219/cm2, a lower corrosion current density of 1.798 × 10-6 A/dm2 and a higher microhardness of 865 HV were found under the preferred heat treatment temperature and time of 380 °C and 4 h, respectively. The hydrogen content and residual stress were 7.63 ppm and 61 MPa, with 86% and 75% reduction rates compared to the as-plated state, respectively. In conclusion, in our future judgement of the influence of heat treatment on coating properties, we can screen or determine to a certain extent whether the heat treatment process is reasonable or not by measuring only the macrotexture.

Thermodynamic analysis and optimization of the semi-closed oxy-combustion supercritical CO2 power cycle with blending hydrogen into the natural gas/syngas

The semi-closed oxy-combustion supercritical CO2 (sCO2) cycle is regarded as a promising power cycle featuring the combined advantages of high efficiency and nearly 100 % CO2 capture. Blending hydrogen into fuels has attracted significant attention in the research of gas turbine and internal combustion engine power generation as it contributes to economy-wide decarbonization and bolsters the broader energy sources, especially green hydrogen. The present work carried out the thermodynamic analysis of a semi-closed sCO2 cycle to investigate how the hydrogen content in natural gas or syngas affects the operating parameters and performance. The results show that the energy efficiency decreases with increasing hydrogen content in natural gas whereas the maximum efficiency exists for the syngas with 60 % H2. The key factor is the increasing H2O content in the flue gas caused by adding hydrogen in fuels enhances both the heat-work conversion in the turbine and the heat transfer in the regenerator. The optimal turbine inlet temperature is around 1150 °C, which is the same as the basic cycle. The optimal turbine inlet pressure for natural gas and natural gas with 40 % H2 is both 28 MPa, while the optimal turbine inlet pressure decreases with hydrogen content in syngas. For all the fuels, the optimal turbine outlet pressure becomes lower for the higher hydrogen content. The maximum efficiencies obtained for natural gas, natural gas with 40 % H2, and syngas with 60 % H2 are 56.08 %, 55.52 % and 56.15 %. Finally, it is found that the recompression cycle and the multiple combustor arrangement (reheat cycle) cannot be the effective configuration for the semi-closed oxy-combustion sCO2 power cycle. The heat from the sCO2 recompression conflicts with the compression heat of the ASU, reducing the energy efficiency by 0.27 %, 0.34 %, and 1.23 % for the three fuels, respectively. The limitation of the regenerator allowable temperature requires the reheat cycle to either reduce the turbine inlet temperature or reduce the turbine outlet pressure, decreasing the energy efficiency for natural gas by 1.83 % and 6.38 % due to the reduced turbine output power or significantly increasing compression power.

Metal hydride hydrogen sensing materials from 28 °C to 270 °C

Metal hydrides have been widely studied as hydrogen sensing materials and applied to various optical sensor configurations. With the increasing interest in using hydrogen as an energy source across sectors involving combustion processes, there is a growing demand for reliable hydrogen sensors operating at temperatures above 100 °C. Therefore, it is necessary to evaluate the performance of potential hydrogen sensing materials at elevated temperatures. We conducted experiments to observe the optical response and structural characteristics of palladium, palladium–gold, tantalum, and tantalum-alloy thin films with respect to varying hydrogen concentrations from 28 °C to 270 °C. Our results demonstrate that the optical response of palladium and palladium–gold diminish at 270 °C. However, tantalum provides a remarkable optical response to hydrogen concentrations below 1% for all the observed temperatures and a stable response at 270 °C for 350 cycles. Our measurement results show that tantalum is the most suitable material for detecting hydrogen within the range of 0.01% to 100% at temperatures ranging from 28 °C to 270 °C.

Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction

NH3 is an indispensable raw material for the synthesis of life compounds, as well as an intermediate of energy storage materials with high hydrogen content and clean energy carrier. Recently, with the development of electrocatalytic nitrogen reduction reaction (NRR), a new method of green and efficient NH3 synthesis has been found. The key of this method is to design the catalyst with high activity and selectivity. Herein, the catalytic activity of noble metal single atom supported on B2C3P (NM@B2C3P) as electrocatalysts for the NRR was explored by using the first-principles calculation. And the main basis for characterizing the catalyst activity was determined, Ir@B2C3P was successfully screened, which not only have thermodynamic stability, but also exhibit excellent NRR activity with low energy barrier of 0.513 eV and good selectivity. Meanwhile, the analysis of electronic properties also revealed the reason for the high catalytic activity.