NHx Groups Research Articles

Co-regulation of microstructure and intrinsic groups in carbon nitride to achieve high-efficient pollutant degradation under visible light: Roles of N species

Owing to the drawback of the lower separation and shorter lifetime of carriers in carbon nitride (CN), this study reported that the CN composites with different morphologies and the N species were successfully synthesized through the regulation of intrinsic functional groups. Results showed that the formed tubular structure in 1D CN nanotubes (1D CNNTs) could intensify the utilization of visible light (Vis) because of the multiple diffraction or scattering of light, bridge the mass transfer distance and provide more active sites. Meanwhile, 1D CNNTs showed excellent TC degradation rates (0.3777 min-1) under Vis, which were 13, 630 and 6-36 times higher than these of two-dimensional CN nanosheets, three-dimensional CN microspheres and reported CN based catalysts, respectively. The analysis of active species showed O2·- and h+ were the main active species for TC degradation. The degradation pathways and comprehensive toxicities of TC were also comprehensively analyzed. Theoretical calculation exhibited that the introduction of N vacancy and -NHx groups effectively accelerating separation of carriers, prolonging carrier lifetime and enhancing the adsorption ability and relative electron transfer of O2 to the production of O2·-. In addition, the prepared catalysts presented better stability and anti-interference ability. Therefore, this study would provide a new view for regulation of intrinsic functional groups in CN to achieve efficient pollutant degradation under Vis.

Reconstructing delocalized π electron structure of C3N4 nanosheets for enhanced visible light photocatalytic hydrogen evolution

For improving the essential photocatalytic H2 evolution activity of C3N4, strategies via simultaneously modulating the delocalized π electron structure and defects are feasible but challenging. Herein, a C3N4 nanosheets material defined as C3N4-NS-RN with expansive delocalized π electron structure and enriched N vacancies was synthesized successfully via a facile post heat treatment. Firstly, a precursor of C3N4 nanosheets defined as C3N4-NS-PN with corrugate tri-s-triazine basal plane and abundant NHx groups in aromatic conjugate system was prepared. Fourier transform infrared spectra, X-ray photoelectron spectroscopy and nuclear magnetic resonance demonstrated C3N4-NS-PN had an enhanced delocalized π electron configuration via van der Waals coupling effect. However, the delocalization of π electrons across the basal plane was disturbed due to the corrugate conjugate plane. For further reconstructing delocalized π electron structure of C3N4-NS-PN, C3N4-NS-RN was synthesized via eliminating NHx groups and introducing enriched N vacancies in the conjugate system. Photoluminescence spectroscopy and electron paramagnetic resonance verified C3N4-NS-RN had an enhanced delocalized π electrons structure than C3N4-NS-PN. The photocatalytic H2 evolution activity of C3N4-NS-RN was steady and was about 1.8 and 6.1 times of C3N4-NS-PN and the bulk C3N4, respectively.

Dual role of nickel acetylacetonate in visible light enhanced hydrogen production and antibiotics degradation of nickel/nickel oxides embedded-graphitic carbon nitrides

The active sites on the surface of catalysts play a pivotal role in the photocatalytic technology. Herein, the tiny nickel/nickel oxides (Ni/NiOx) were embedded in graphitic carbon nitride (CN) as active sites and the heterojunction of CN-supported Ni/NiOx (CN-mNi/NiOx) has been developed by a rational one-step carbonization of nickel acetylacetonate and urea. The incorporation of nickel acetylacetonate plays dual roles in enhancing photocatalytic activity of CN-mNi/NiOx: (1) they could stabilize Ni/NiOx through the interaction with -NHx groups on CN, thereby making small size and good dispersion of Ni/NiOx. The Ni/NiOx active sites can be highly exposed to adsorption/activation O2 and H2O molecules; (2) they acted as an interfacial connection to form a well-developed combined interface, which was beneficial to separation and transmission of photogenerated carriers. As a result, the CN-0.1Ni/NiOx sample shown a H2 evolution of 31.56 μmol g−1 h−1 and the degradation efficiency of sulfathiazole (STZ) was up to 78.5 % within 240 min, which was 18.12 and 3.43 folds to bulk CN, respectively. The finding offers new opportunities to construct active sites on the surface of CN to achieve highly efficient photocatalytic performance, which exhibits great potential in the development of photocatalysts with excellent performance for energy conversion and environment remediation.

A Continuous-Flow Microreactor for Knoevenagel Condensation of Ethyl Cyanoacetate with Benzaldehyde: The Effect of Grafted Amino Groups on Catalytic Activity.

Ethyl α-cyanocinnamate was synthesized in the Knoevenagel condensation of benzaldehyde and ethyl cyanoacetate in flow monolithic microreactor of 0.63 cm3 volume. The catalytically active core was made of silica monolith modified with various amine group precursors. Structural properties of the support, surface density of NHx groups, and catalytic activity were investigated. It was found that the poly- or di-amine groups attached to the silica surface appeared to be more effective than the aminopropyl groups. Microreactors grafted with diamine functional groups, accompanied by hydrophobic methyl groups, showed the highest activity and stability. It was proved that the decisive role on the activity of catalysts was exerted by the presence of primary amines in diamine chain. The reaction conditions were optimized and it was found that almost full substrate conversion could be achieved in 6 min at 50 °C in the microreactor with low concentration of diamine groups equal to 0.33 mmol g-1 .

A template co-pyrolysis strategy towards the increase of amino/imino content within g-C3N4 for efficient CO2 photoreduction

Photocatalytic CO2 reduction reaction (CO2RR) is an effective mean to address the current environmental and energy issues. As a kind of typical photocatalyst, g-C3N4 possesses lots of advantages (i.e., facile synthesis, visible-light response, and high stability) in CO2 reduction. However, the poor capacity of CO2 capture and rapid recombination of photo-generated electron and hole, both hinder the further development of g-C3N4 for CO2RR. Herein, we developed a template co-pyrolysis strategy to prepare C–NHx-rich (x = 1 or 2) g-C3N4, to increase the CO2 binding and the subsequent photocatalytic CO2 reduction efficiency. Specifically, organic molecules with multiple imino groups were used as additives to co-pyrolyze with urea. These additives can act as templates to facilitate the formation of g-C3N4 with abundant C–NHx groups, which effectively improved the capacity of CO2 capture. Meanwhile, the capacity of light absorption and the separation of photo-generated electron and hole were also optimized. As a result, the obtained C–NHx-rich g-C3N4 showed greatly enhanced photocatalytic activity for CO2RR, over 74-fold higher than that of g-C3N4 conventionally prepared. This work provides a new avenue for optimizing the g-C3N4-based photocatalysts for CO2RR.

A new strategy for plasma-catalytic reduction of NO to N2 on the surface of modified Bi2MoO6

Rational design of ingenious catalysts in plasma-catalysis system for NO reduction at room temperature in the presence of O2 is a major challenge. In this work, amino (NHx) groups and oxygen vacancies (OVs) decorated Bi2MoO6 (NHOv-BMO) was designed to reduce NO to N2 by density functional theory (DFT) in the first place. An “anchoring (NH3/He plasma)-reduction (O2/N2 plasma)” plasma-catalytic circular system was developed to simultaneously realize the construction of the special catalysts and then apply to NO elimination. Experimental results indicated that the adsorption and activation of NOx, the activation of catalysts in plasma, and the plasma discharge intensity were improved attributed to the NH3-plasma modification process. NO was firstly oxidized to NO2 by plasma, then NO2 experienced part-disproportionation reactions during adsorption on OVs, producing NO, N2O, N2 and nitrates. After activation of the catalysts, the adsorbed NOx was partly oxidized to nitrates by ·O2– on OVs sites via plasma motivated “pseudo photocatalysis”, then those adsorbed NOx, nitrates and the gaseous NO/NO2 were further reduced to N2 by NHx groups for NHOv-BMO. Possible reaction pathways and mechanisms were clarified. The special circular plasma-catalytic system for NO reduction and the way of theory guiding practice may inspire novel approaches toward the design of artful catalysts for targeted reactions.

Area-selective atomic layer deposition of Al2O3 on SiNx with SiO2 as the nongrowth surface

Area-selective atomic layer deposition (ALD) of dielectrics on chemically similar growth and nongrowth surfaces is very challenging. In this study, we use aminosilane inhibitors to achieve selective blocking of ALD of Al2O3 on plasma-deposited SiO2 versus plasma-deposited SiNx. The SiO2 and SiNx surfaces were exposed to bis(dimethylamino)dimethylsilane followed by (N,N-dimethylamino)trimethylsilane through the vapor phase at 150 °C. At the same substrate temperature, Al2O3 films were grown by ALD using dimethylaluminum isoproxide and H2O. In situ surface infrared spectroscopy shows that aminosilane inhibitors react with almost all the surface −SiOH groups on SiO2, but reaction with surface −NHx groups on the SiNx surface is incomplete, thereby leaving potential growth sites for ALD of Al2O3. In situ ellipsometry results shows that a ∼2.7 nm Al2O3 film can be selectively deposited on SiNx versus SiO2. Upon exposure of the plasma-deposited SiNx to the atmosphere, a higher attachment of aminosilanes and longer nucleation delay during the ALD of Al2O3 were observed, indicating the need to remove the native surface oxynitride prior to functionalization. This study shows that while fully passivating the nongrowth surface is necessary for achieving growth inhibition, ALD can initiate on a partially passivated growth surface.

Insight into the role of charge carrier mediation zone for singlet oxygen production over rod-shape graphitic carbon nitride: Batch and continuous-flow reactor

As a new approach of creating the photo-exited electron (e-) and hole (h+) mediation zone for highly selective singlet oxygen (1O2) production, the rod-type graphitic carbon nitride (NCN) has been synthesized from the nitric acid-modified melamine followed by the calcination. The NCN exhibited a higher surface area and surface oxygen adsorption ability than bulk graphitic carbon nitride (BCN). The increment of CO and NHx groups on NCN corresponded to e- and h+ mediation groups, respectively, resulting in higher production of 1O2 than BCN. Moreover, those mediation groups on NCN result in higher recombination efficiency and longer e- decay time. As a result, the optimized NCN-0.5 (derived from 0.5 M of nitric acid-modified melamine) displayed 5.8 times higher kinetic rate constant of atrazine (ATZ) removal under UVA-LED irradiation compared to BCN. This study also evaluated the ATZ degradation pathways and toxicity effect of by-products. In addition, continuous flow experiments using NCN-0.5 showed superior ATZ removal performance with a hybrid concept between a slurry photocatalysis and a continuous stirred tank reactor system using actual effluent obtained from a wastewater treatment plant. Thus, this work provides an insight into the strategy for highly selective 1O2 production and the potential for water purification application.

Terminal p-π conjugation induced excited-state symmetry-breaking charge separation for porous carbon nitride based heterojunction

To reach the purpose of high photocatalytic property, efficient charge separation is needed. Own to the low crystalline and two dimensional characters, it is rather harder to obtain the photoinduced charge transferring information for g-C3N4 than faceted crystal materials. Herein, images for distributions of photoinduced electrons and holes were utilized to analyze the excited-state characteristics and charge transfer directions. Both the theoretical calculation and experimental results reveal that the riched terminal NHx p-π conjugation groups for defect porous carbon nitride (PCN) destroy the symmetry of intrinsic g-C3N4 (CN), which results in a spatial asymmetry distribution of photoinduced electrons and holes, and enhanced photocatalytic activity. To further improve PCN activity, a novel ternary Ni2P/Zn0.2Cd0.8S/PCN photocatalyst was constructed and the H2 evolution rate was 3.04 times of PCN. The enhanced H2 generation performance is attributed to NHx groups hydrogen bond induced well-connection in the ternary Ni2P/Zn0.2Cd0.8S/PCN heterojunction photocatalysts.

Gas-phase surface functionalization of SiNx with benzaldehyde to increase SiO2 to SiNx etch selectivity in atomic layer etching

We show that the functionalization of a SiNx surface with benzaldehyde can be used to increase the overall SiO2 to SiNx etch selectivity during atomic layer etching (ALE). The surface reactions, composition, as well as film thickness during ALE are monitored using in situ surface infrared spectroscopy and in situ four-wavelength ellipsometry. Prior to ALE, we show that benzaldehyde can selectively populate a plasma-deposited SiNx surface with benzene rings through a self-limiting reaction with surface —NHx (x = 1, 2) groups, while no reaction occurs with —OH groups on a plasma-deposited SiO2 surface. Using alternating cycles of a C4F8/Ar and an rf-biased Ar plasma, ALE is performed on bare and benzaldehyde-exposed SiNx and SiO2. Over the first 16 ALE cycles, the SiO2 to SiNx etch selectivity increases from ∼2.1 to ∼4.5 due to the selective functionalization of the SiNx surface with benzaldehyde. A detailed analysis of the infrared spectra of the bare and benzaldehyde-functionalized SiNx surfaces shows that benzaldehyde promotes the formation of a more graphitic hydrofluorocarbon film on the SiNx surface, which inhibits etching.

Highly efficient visible photocatalytic disinfection and degradation performances of microtubular nanoporous g-C3N4 via hierarchical construction and defects engineering

Herein, microtubular nanoporous g-C3N4 (TPCN) with hierarchical structure and nitrogen defects was prepared via a facile self-templating approach. On one hand, the hexagonal tubular structure can facilitate the light reflection/scattering, provide internal/external active sites, and endow the electron with oriented transfer channels. The well-developed nanoporosity can result in large specific surface area and abundant accessible channels for charge migration. On the other hand, the existence of nitrogen vacancies can improve the light harvesting (λ > 450 nm) and prompt charge separation by acting as the shallow charge traps. More NHx groups in g-C3N4 framework can promote the interlayer charge transport by generating hydrogen-bonding interaction between C3N4 layers. Therefore, TPCN possessed highly efficient visible photocatalytic performances to effectively inactivate Escherichia coli (E. coli) cells and thoroughly mineralize organic pollutants. TPCN with the optimum bactericidal efficiency can completely inactivated 5 × 106 cfu mL−1 of E. coli cells after 4 h of irradiation treatment, while about 74.4 % of E. coli cells were killed by bulk g-C3N4 (BCN). Meanwhile, the photodegradation rate of TPCN towards methylene blue, amaranth, and bisphenol A were almost 3.1, 2.5 and 1.6 times as fast as those of BCN. Furthermore, h+ and •O2− were the reactive species in the photocatalytic process of TPCN system.

Optimization Ionomer Distribution on Porous Carbon Catalyst Support to Commercialize Low Pt Loaded PEMFCS

One of the major drawbacks towards PEMFC (polymer exchange membrane fuel cell) commercialization is the high amount of platinum needed at the cathodic electrode, due to the inherent slow kinetics of the oxygen reduction reaction. It has been widely known that the reduction of the Pt loading at the cathodic electrode leads to significant voltage losses. The origin of which has been correlated to electrode structure, ionomer distribution, type of catalyst support, and location of the Pt particles on the carbon support. A recent study by Orfanidi et al showed that by introducing positively charged nitrogen groups into the carbon structure lead to a more homogeneous distribution of the ionomer, which results in higher performance even at low Pt loaded electrodes [1]. In the present study, a series of different N-functionalized Ketjenblack are synthesized and fully characterized to investigate their use as support material for Pt based electrodes. Pre-oxidized Ketjenblack was heat treated in ammonia at different temperatures [2] followed by Pt precipitation via an ethylenglycol method. This new type of catalyst significantly reduces the additional mass transport resistance and report an unprecedented high coverage of the ionomer over the high surface area carbon supports, especially under dry operating conditions, in addition to high stability under voltage cycling. Those enhanced transport behaviors are deduced to local transport phenomena in the porous carbon structure and we give a tailoring approach for such a carbon material within this work. Our catalyst presents significant advantages as it facilitates manufacturing processes of the electrodes, due to the columbic interaction between the ionomer and the –NHx groups on carbon support, ensuring homogeneous ionomer distribution. This work sheds light into the effect of the different N based groups towards better understanding of the interaction of ionomer with the carbon support. Our concept can be transferred to other kinds of partially amorphous carbon and is not limited to Pt as an active material. Introduction of such a modification step in the production line of electrocatalysts paves the way for PEMFC commercialization in automotive applications, due to enhancement in mass transport and stability. Literature [1] A. Orfanidi, P. Madkikar, H.A. El-Sayed, G.S. Harzer , T. Kratky, H.A. Gasteiger, Journal of the Electrochemical Society 2017, 164, F418-F26. [2] K.F. Ortega, R. Arrigo, B. Frank, R. Schlöten, A. Trunschke, Chemistry of Materials 2016, 28, 6826-6839.

Enhanced Photocatalytic Hydrogen Evolution of the Hydrogenated Deficient g‐C3N4 via Surface Hydrotreating

AbstractUnreacted amino groups (−NHx) existed in the bulk g‐C3N4 always act as charge trap sites which resulting in low photocatalytic activity. In this paper, the hydrogenated deficient g‐C3N4 (HDCN) was prepared by calcining bulk g‐C3N4 with NaBH4 under an inert atmosphere. It was found that −NHx groups were absolutely reduced into both nitrogen vacancies and the cyano groups (−C≡N groups) in the frameworks of g‐C3N4 after this surface hydrotreating. Therefore, the photo‐induced carrier recombination is suppressed dues to the disappeared −NHx groups. As a result, the HDCN sample displayed a higher photocatalytic H2 evolution activity than the bulk g‐C3N4.

Reactive sputtering deposition of plasma polymerized nylon films with embedded NHx groups

Reactive magnetron sputtering deposition of plasma polymer film enriched by nitrogen-containing functional groups (NCFGs) was investigated. The main goal of our research is to obtain plasma polymerized nylon films prepared by rf magnetron sputtering with embedded –NHx functional groups in its volume. Those films can be used as “storage environment” for many chemical substances (for example, antibiotics) that need the presence of chemical grafts. Films were prepared in ternary process gas mixture of Ar (carrier gas), and N2:C2H2 (reactive component). We found that a small amount of acetylene added in the process gas results in an increased amount of NCFGs while keeping the deposited film stable in aqueous environments. However, an enhanced amount of acetylene in the process gas, above some certain limit, causes target poisoning and suppression of the nylon sputtering which practically results in the conversion of the deposition process to PECVD. When the deposition was done in a reactive atmosphere only (N2:C2H2), the required optimum flow of acetylene to incorporate maximum NCFGs into the film volume raised, but it had a negative effect on the film stability in water.

Unprecedented effect of CO2 calcination atmosphere on photocatalytic H2 production activity from water using g-C3N4 synthesized from triazole polymerization

Gaseous atmosphere during graphitic carbon nitride (g-C3N4) preparation can have a significant influence on modifying the morphological texture, polymeric structure, charge carrier behavior, and consequently the photocatalytic performance. Herein, we developed a new one-step method to fabricate g-C3N4 through direct pyrolysis of 3-amino-1,2,4-triazole in CO2 atmosphere (C3N4-T-CO2) with no additive. Surprisingly, the H2 production activity of C3N4-T-CO2 photocatalyst under visible light irradiation was 2.4 and 1.7 times as high as that of g-C3N4 obtained under air and N2 atmosphere with the same heating process, respectively. Detailed characterizations indicated that the CO2 calcination atmosphere induced less nitrogen vacancies with no charge transport ability, more NHx groups, and faster rate of the electron transport between heptazine rings for C3N4-T-CO2 among three samples. It is also suggested that the larger number of NHx in C3N4-T-CO2 could enhance the interlayer electron transport through the hydrogen-bonding interaction between C3N4 layers. Time-resolved photoluminescence, single-particle fluorescence, and femtosecond time-resolved transient absorption measurements were performed to elucidate the efficient charge transfer and trapping processes in C3N4-T-CO2. For the first time, such unprecedented effect of CO2 calcination atmosphere was observed for g-C3N4. This work not only presents a promising strategy in designing highly effective g-C3N4 photocatalyst for solar energy conversion, but also makes an insight into the charge transfer process in g-C3N4 photocatalyst.

Atomic Layer Deposition of SiCxNy Using Si2Cl6 and CH3NH2 Plasma

We developed a novel process for the atomic layer deposition (ALD) of SiCxNy films using a Si2Cl6 and a CH3NH2 plasma. Under self-limiting growth conditions, this ALD process led to SiCxNy films with up to 9 atomic percent carbon with a conformality >95% in 5:1 aspect ratio nanostructures. The surface reactions during ALD, and in particular the carbon incorporation mechanism, were studied using in situ attenuated total reflection Fourier transform infrared spectroscopy. Similar to the Si2Cl6 and NH3 plasma-based process, we show that on the SiCxNy growth surface, Si2Cl6 reacts primarily with surface −NH2 species that were created after the CH3NH2 plasma cycle. During the subsequent CH3NH2 half cycle, the surface chlorine was liberated, creating −NHx (x = 1 or 2) groups, while carbon was incorporated primarily as −N═C═N– species. In situ ellipsometry showed that the growth per cycle and the refractive index were ∼1 A and ∼1.85, respectively. Elemental depth profiling with secondary ion mass spectrometry sh...

Cyclopropylamine plasma polymers for increased cell adhesion and growth

Plasma polymers with NHx groups were deposited from cyclopropylamine in low pressure radio frequency (RF) discharges. The amount of NHx decreased with increasing average power Pav, whereas the layer dissolution in water decreased and high Pav led to a slight film swelling. The C2C12 cells demonstrated very high adhesion to the layers regardless of the deposition conditions. Although the surface chemistry of amine‐rich layers should enhance the cell proliferation, the WST‐1 assay, and immunocytochemistry revealed lower cell proliferation and viability on the layers exhibiting above 18% of relative thickness loss in water. Promising results were obtained on the layers with better water stability and bearing 7–10% of NHx.

Role of Surface Termination in Atomic Layer Deposition of Silicon Nitride.

There is an urgent need to deposit uniform, high-quality, conformal SiN(x) thin films at a low-temperature. Conforming to these constraints, we recently developed a plasma enhanced atomic layer deposition (ALD) process with bis(tertiary-butyl-amino)silane (BTBAS) as the silicon precursor. However, deposition of high quality SiNx thin films at reasonable growth rates occurs only when N2 plasma is used as the coreactant; strongly reduced growth rates are observed when other coreactants like NH3 plasma, or N2-H2 plasma are used. Experiments reported in this Letter reveal that NH(x)- or H- containing plasmas suppress film deposition by terminating reactive surface sites with H and NH(x) groups and inhibiting precursor adsorption. To understand the role of these surface groups on precursor adsorption, we carried out first-principles calculations of precursor adsorption on the β-Si3N4(0001) surface with different surface terminations. They show that adsorption of the precursor is strong on surfaces with undercoordinated surface sites. In contrast, on surfaces with H, NH2 groups, or both, steric hindrance leads to weak precursor adsorption. Experimental and first-principles results together show that using an N2 plasma to generate reactive undercoordinated surface sites allows strong adsorption of the silicon precursor and, hence, is key to successful deposition of silicon nitride by ALD.

Synthesis and characterization of nanosilver catalysts supported on the nitrogen-incorporated-SBA-15 for the low-temperature selective CO oxidation

Nitrogen-incorporated molecular sieve materials were obtained by the modification of SBA-15 with NH3 under different nitridation temperatures, and the as-prepared SBA-15-N materials were used as supports for the nanosilver catalysts by the impregnation method. Some technologies such as transmission electron microscope, elemental analysis, X-ray photoelectron spectroscopy, physical adsorption–desorption of nitrogen, carbon dioxide temperature programmed desorption and X-ray diffraction were used to characterize the structure of the supports and nanosilver catalysts. The selective CO oxidation reaction was carried out to investigate the catalytic activity and selectivity of the silver catalysts Ag/SBA-15-N under low temperature from 25 to 65 °C, and the stability of Ag/SBA-15-N-1000 catalyst was also tested under 55 °C for 15 h. The results suggested that the nitrogen content of the SBA-15-N material was increased with the increasing of nitriding temperature. When the nitriding temperature was kept at 1000 °C for 20 h, the nitrogen content of the SBA-15-N support could reach to 13.7 %, and the CO conversion and the CO2 selectivity of Ag/SBA-15-N-1000 catalyst were both better than those of Ag/SBA-15 catalyst without nitridation treatment, respectively. This might be due to the –NHx groups in the SBA-15-N skeleton, which led to the strong interaction between –NHx groups and silver particles and gave rise to a good dispersion of nanosilver particles to the channels of SBA-15-N support.

Modifying the electronic and magnetic properties of the boron nitride (BN) nanosheet by NHx (x=0, 1, and 2) groups

Abstract In the present work, we have investigated the stable configurations, electronic, and magnetic properties of the functionalized boron nitride (BN) nanosheets by NH x (x = 0, 1, and 2) groups by performing comprehensive density functional theory (DFT) calculations. The results indicate that these groups can be stably incorporated into BN nanosheet, resulting in the formation of covalent bonds between these adsorbates and BN sheet. The adsorption energies of the most stable configurations are − 2.80, − 2.42, and − 0.33 eV, respectively, for the adsorption of N, NH, and NH 2 groups on BN nanosheet. The electronic structures of BN nanosheets are found to be effectively modified by these groups due to the introduction of certain impurity states within the band gap of the pristine BN nanosheet, thereby reducing the band gaps in various ways. The relationship between the electronic structures and the configurations of these functionalized BN nanosheets is also addressed by exploring the projected density of states combined with charge transfer analysis. In particular, the attachment of the N and NH 2 groups renders BN nanosheet to exhibit magnetic nonzero magnetic moment, contributed mainly by the N atoms of adsorbates. The present results are expected to open a way to change the electronic and magnetic properties of BN nanosheet, which is helpful to design or develop novel nanodevices based on BN nanosheet.