Nearby Oxygen Research Articles

Copper-rich complexes in irradiated silicon

Only copper-related deep-level centers are produced by room-temperature MeV-electron irradiation in silicon doped with a high concentration of mobile interstitial copper atoms. In oxygen-lean FZ-Si, the well-known CuPL centers of four copper atoms show up in the DLTS, Laplace-DLTS, and photoluminescence measurements. In oxygen-rich Cz-Si, two new centers appear due to the irradiation at the expense of the CuPL defect. Reaction kinetics analysis correlates the new defects with oxygen, copper, and the irradiation-induced vacancy. The new defects are annealed at temperatures of 150–250 °C and, after passing through two more new configurations, are transformed into CuPL. The strong similarities to CuPL suggest that all four new defects are CuPL-like complexes of four copper atoms perturbed by a nearby oxygen.

Tumor Microenvironment-Triggered Self-Adaptive Polymeric Photosensitizers for Enhanced Photodynamic Therapy.

Photodynamic therapy (PDT) employs photosensitizers to convert nearby oxygen into toxic singlet oxygen (1O2) upon laser light irradiation, showing great potential as a noninvasive approach for tumor ablation. However, the therapeutic efficacy of PDT is essentially impeded by π-π stacking and the aggregation of photosensitizers. Herein, we propose a tumor microenvironment-triggered self-adaptive nanoplatform to weaken the aggregation of photosensitizers by selenium-based oxidation at the tumor site. The selenide units in a selenium-based porphyrin-containing amphiphilic copolymer (PSe) could be oxidized into hydrophilic selenoxide units, leading to the nanoplatform self-expansion and stretching of the distance between intramolecular porphyrin units. This process could provide a better switch to greatly reduce the aggregation of photosensitive porphyrin units, generating more 1O2 upon laser irradiation. As verified in a series of in vitro and in vivo studies, PSe could be efficiently self-adapted at tumor sites, thus significantly enhancing the PDT therapeutic effect against solid tumors and minimizing side effects.

Ferroelectricity in CsPb2Nb3O10 and exfoliated 2D nanosheets.

Pb-based perovskites play pivotal roles in ferroelectric research. In the search for new Pb-based ferroelectrics, we investigated the ferroelectric properties of Dion-Jacobson type CsPb2Nb3O10 and exfoliated 2D nanosheets. Ferroelectricity in CsPb2Nb3O10 was demonstrated for the first time. CsPb2Nb3O10 adopted a polar tetragonal structure with a modest TC = 260 °C and polarization PS = 7.93 μC cm-2; the polarization mainly arose from the out-of-plane displacements of Nb5+ ions and nearby oxygens. CsPb2Nb3O10 layered perovskite offers additional advantages for tailoring ferroelectric nanomaterials, as exfoliated 2D nanosheets provide novel platforms for investigating ferroelectric properties down to the 2D limit. Piezoresponse force microscopy confirmed stable ferroelectricity even in exfoliated 2D Pb2Nb3O10 nanosheets.

Zinc-Substituted Structures of Hydroxyapatite: Modeling and Experiment

The results of calculations of the substitution of calcium atoms for zinc in the structure of hydroxyapatite using density functional theory methods using hybrid functionals in the supercell model are presented. Changes in the parameters and volume of the unit cell, energy bands and energy of formation of substitutions with increasing number of substitutions in different positions of calcium (Ca1 and Ca2) are analyzed in comparison with experimental data. A proportional decrease in the parameters and volume of the cell with an increase in the number of substitutions has been established, and a more complex behavior of various cell parameters has been revealed, which is a consequence of the violation of the original symmetry. Electronic energy levels were found to depend on the zinc concentration and the positions of the calcium ions being replaced. In this case, the band gap Eg of hydroxyapatite experiences a jump of 0.6–0.8 eV with the introduction of one zinc ion per supercell, and then decreases and reaches values below the initial Eg value by 0.5–0.6 eV for substitutions in Ca1 positions, and by 0.8–0.9 eV for substitutions in Ca2 positions. It has been shown that the energy of substitution has a complex dependence on the concentration of the substituent and the replacement of calcium ions with zinc occurs predominantly in the Ca2 position over the entire concentration range. An analysis of changes in interatomic distances during the process of relaxation to the equilibrium state at different zinc concentrations was carried out. We revealed formation of bonds between zinc atoms and nearby oxygen anions, which violates the original symmetry of hydroxypatite structures. The data obtained are important for understanding the structural changes that occur during substitution, as well as for understanding and predicting the properties of synthesized biocompatible materials.

Hybrid Functional Study on Electronic and Optical Properties of the Dopants in Anatase TiO2.

TiO2 was known as a golden heterogeneous photocatalyst due to its chemical stability, low cost, nontoxicity, and strong oxidizing power. However, anatase TiO2 predominantly absorbs the photon energy in the ultraviolet region (λ < 387.5 nm); therefore, to increase the utilization of sunlight, the approach of doping of metals and nonmetals into pure TiO2 is implemented. Here we incorporate the dopants of Zr, Si, V, W, Ge, Cr, Sn, Mo, and Pb into the TiO2 lattice and study the optoelectronic properties, including the formation energies and the electron charge distributions, using the Vienna ab initio Simulation Package (VASP) from the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). We observed that V-, Mo-, and Cr-doped systems introduce shallow impurity states within the band gap, and those states influence the shift of the absorbance spectra to visible light by enhancing the photocatalytic efficiency. W-doped anatase TiO2 structure reduces the band gap of the pure anatase TiO2 by 0.7 eV. Notably, this reduction occurs without the introduction of any impurity states between the band edges. Additionally, the absorption edge of the solar spectrum shifts toward lower photon energy from 3.5 to 3.1 eV. From Bader charge analysis, we observed that mainly the charge transfer occurred from the dopants and charge accumulation happened around nearby oxygen atoms. The ferromagnetism was observed in V-, Cr-, Mo-, and W-doped anatase TiO2 structures due to the charge imbalance of the spin-up and spin-down states.

Enhancing polyol/sugar cascade oxidation to formic acid with defect rich MnO2 catalysts

Oxidation of renewable polyol/sugar into formic acid using molecular O2 over heterogeneous catalysts is still challenging due to the insufficient activation of both O2 and organic substrates on coordination-saturated metal oxides. In this study, we develop a defective MnO2 catalyst through a coordination number reduction strategy to enhance the aerobic oxidation of various polyols/sugars to formic acid. Compared to common MnO2, the tri-coordinated Mn in the defective MnO2 catalyst displays the electronic reconstruction of surface oxygen charge state and rich surface oxygen vacancies. These oxygen vacancies create more Mnδ+ Lewis acid site together with nearby oxygen as Lewis base sites. This combined structure behaves much like Frustrated Lewis pairs, serving to facilitate the activation of O2, as well as C–C and C–H bonds. As a result, the defective MnO2 catalyst shows high catalytic activity (turnover frequency: 113.5 h−1) and formic acid yield (>80%) comparable to noble metal catalysts for glycerol oxidation. The catalytic system is further extended to the oxidation of other polyols/sugars to formic acid with excellent catalytic performance.

Cation migration in siliceous CHA probed with DFT simulation and its catalytic implication

The migration or diffusion of cations in siliceous CHA with an approximate Si/Al ratio of 11 has been investigated to explore the impact of their location on catalytic performance, using DFT simulation. The migration of protons within the CHA cage and the resulting total energy were calculated to determine the activation energy for this migration. As the distance between the Al site and the nearby framework oxygen decreased, the activation energy for site-to-site migration decreased as well. Eventually, the proton was stabilized near the Al site, where the activation energy for reverse migration reached its maximum at 1.60 eV. The migration of Na cations and Cu cations was also examined. The activation energy for Na cations was only 0.49 eV, which can be attributed to multiple coordination and explains the facile migration. On the other hand, Cu+2 migration had an activation energy of 1.56 eV, while Cu+1 migration had an activation energy of 1.06 eV. Consequently, under the given reaction conditions, the facile migration of the catalytic component Cu+1 can be expected. Thus, CHA containing Na cations exhibits improved low-temperature activity in NH3 SCR, despite the potential for thermal degradation at high temperatures.

Synergy of Oxygen Vacancies and Ni0 Species to Promote the Stability of a Ni/ZrO2 Catalyst for Dry Reforming of Methane at Low Temperatures

Low-temperature dry reforming of methane (DRM) can avoid the sintering of nickel and reduce the cost of the process. However, inefficient activation of CO2 and oxidization of Ni0 hamper the catalytic performance of Ni-based catalysts at low temperatures. Herein, a Ni/ZrO2 catalyst was prepared and used in the DRM reaction, which exhibited stable activity at low temperatures (400, 320 and 300 °C) for 10 h, with CH4 and CO2 turnover frequencies of 0.26 and 0.18 s–1 at 320 °C, respectively. The presence of Ni0 species and oxygen vacancies promotes the activation of CO2 at 300 °C, proved by CO2 temperature-programmed oxidation (CO2-TPO). Combined with O2 temperature-programmed decomposition (O2-TPD), C18O2-DRM, in situ X-ray photoelectron spectroscopy (XPS), and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) results, after CH4 decomposition on the Ni0 site, the resultant C would react with nearby surface oxygen species and lattice oxygen species of ZrO2, forming CO and an oxygen vacancy. The oxygen vacancy nearby Ni0 species with more electron transfer would promote the activation of CO2. This work highlights the importance of CO2 activation and emphasizes the key role of the synergistic effect between Ni0 species and the oxygen vacancy in enhancing the stability of catalysts over low-temperature DRM reactions.

Unraveling a bifunctional mechanism for methanol-to-formate electro-oxidation on nickel-based hydroxides

For nickel-based catalysts, in-situ formed nickel oxyhydroxide has been generally believed as the origin for anodic biomass electro-oxidations. However, rationally understanding the catalytic mechanism still remains challenging. In this work, we demonstrate that NiMn hydroxide as the anodic catalyst can enable methanol-to-formate electro-oxidation reaction (MOR) with a low cell-potential of 1.33/1.41 V at 10/100 mA cm−2, a Faradaic efficiency of nearly 100% and good durability in alkaline media, remarkably outperforming NiFe hydroxide. Based on a combined experimental and computational study, we propose a cyclic pathway that consists of reversible redox transitions of NiII-(OH)2/NiIII-OOH and a concomitant MOR. More importantly, it is proved that the NiIII-OOH provides combined active sites including NiIII and nearby electrophilic oxygen species, which work in a cooperative manner to promote either spontaneous or non-spontaneous MOR process. Such a bifunctional mechanism can well account for not only the highly selective formate formation but also the transient presence of NiIII-OOH. The different catalytic activities of NiMn and NiFe hydroxides can be attributed to their different oxidation behaviors. Thus, our work provides a clear and rational understanding of the overall MOR mechanism on nickel-based hydroxides, which is beneficial for advanced catalyst design.

Unveiling the Surface Structure of ZnO Nanorods and H2 Activation Mechanisms with 17O NMR Spectroscopy.

ZnO plays a very important role in many catalytic processes involving H2, yet the details on their interactions and H2 activation mechanism are still missing, owing to the lack of a characterization method that provides resolution at the atomic scale and follows the fate of oxide surface species. Here, we apply 17O solid-state NMR spectroscopy in combination with DFT calculations to unravel the surface structure of ZnO nanorods and explore the H2 activation process. We show that six different types of oxygen ions in the surface and subsurface of ZnO can be distinguished. H2 undergoes heterolytic dissociation on three-coordinated surface zinc and oxygen ions, while the formed hydride species migrate to nearby oxygen species, generating a second hydroxyl site. When oxygen vacancies are present, homolytic dissociation of H2 occurs and zinc hydride species form from the vacancies. Reaction mechanisms on oxide surfaces can be explored in a similar manner.

Tailoring morphology of MgO catalyst for the enhanced coupling reaction of CO2 and glycerol to glycerol carbonate

Developing efficient halogen-free catalysts is still a significant challenge for adsorption and activation of CO2 and further preparing glycerol carbonate. Herein, we successfully developed heterogeneous MgO catalyst via morphology-oriented regulation to catalyze the coupling reaction of glycerol and CO2. Specifically, cubic MgO displays more low-coordinated O2– originated from the unique atomic arrangement of (111) facet, resulting in abundant strong basic sites and surface oxygen vacancies. These strong basic sites promote the adsorption of CO2 to form thermodynamically stable monodentate carbonates near the oxygen vacancies. In addition, nearby surface oxygen vacancies could further enhance the transfer of electrons into the anti-bonding orbitals of CO2 molecules. The synergistic catalytic effect between the strong basic sites and the surface oxygen vacancies significantly facilitates the cycloaddition reaction (the most critical step in the coupling reaction). Therefore, under the optimal reaction conditions (140 °C, 2 MPa CO2, and 4 h), the MgO-C catalyst showed 83 % glycerol conversion and 44 % glycerol carbonate selectivity.

EGFR-dependent aerotaxis is a common trait of breast tumour cells

BackgroundAerotaxis, the chemotactism to oxygen, is well documented in prokaryotes. We previously reported for the first time that non-tumorigenic breast epithelial cells also display unequivocal directional migration towards oxygen. This process is independent of the hypoxia-inducible factor (HIF)/prolyl hydroxylase domain (PHD) pathway but controlled by the redox regulation of epidermal growth factor receptor (EGFR), with a reactive oxygen species (ROS) gradient overlapping the oxygen gradient at low oxygen concentration. Since hypoxia is an acknowledged hallmark of cancers, we addressed the putative contribution of aerotaxis to cancer metastasis by studying the directed migration of cancer cells from an hypoxic environment towards nearby oxygen sources, modelling the in vivo migration of cancer cells towards blood capillaries.MethodsWe subjected to the aerotactic test described in our previous papers cells isolated from fresh breast tumours analysed by the Pathology Department of the Saint-Etienne University Hospital (France) over a year. The main selection criterion, aside from patient consent, was the size of the tumour, which had to be large enough to perform the aerotactic tests without compromising routine diagnostic tests. Finally, we compared the aerotactic properties of these primary cells with those of commonly available breast cancer cell lines.ResultsWe show that cells freshly isolated from sixteen human breast tumour biopsies, representative of various histological characteristics and grades, are endowed with strong aerotactic properties similar to normal mammary epithelial cell lines. Strikingly, aerotaxis of these primary cancerous cells is also strongly dependent on both EGFR activation and ROS. In addition, we demonstrate that aerotaxis can trigger directional invasion of tumour cells within the extracellular matrix contrary to normal mammary epithelial cells. This contrasts with results obtained with breast cancer cell lines, in which aerotactic properties were either retained or impaired, and in some cases, even lost during the establishment of these cell lines.ConclusionsAltogether, our results support that aerotaxis may play an important role in breast tumour metastasis. In view of these findings, we discuss the prospects for combating metastatic spread.Trial registrationIRBN1462021/CHUSTE.Graphical abstract: EGFR-dependent aerotaxis of primary breast cancer cells

Investigation of microstructure and strengthening mechanism in CNTs reinforced Mo-based composites

The carbon nanotubes (CNTs) reinforced Mo-based composites were fabricated by an efficient powder metallurgy method, including acid treatment, wet dispersion, ball milling (BM) and spark plasma sintering (SPS). The sintered Mo-based composites possess high relative density (99.1%) and compressive yield strength (970 ± 10 MPa). Acid treatment and wet dispersion effectively address the problems of the agglomeration and subsequent uniform distribution of the CNTs in the composite powders. After BM and SPS, ultrafine-grained composites with a grain size of 1.84 μm and a nanoparticle size of less than 200 nm were obtained. A mechanism for purification and strengthening is proposed. On the one hand, Hf and HfC can adsorb nearby oxygen impurities and purify the Mo matrix. On the other hand, the incoherent interface between Mo and nanoparticles acts as primary dislocation nucleation and prevents the propagation of secondary dislocations, which in turn leads to strain hardening.

Bulk and surface transformations of Ga2O3 nanoparticle catalysts for propane dehydrogenation induced by a H2 treatment

Three γ/β-Ga2O3 nanoparticle catalysts that differ in the relative ratio of γ-Ga2O3 to β-Ga2O3 were prepared to evaluate the effect of H2 treatment (500 °C, 2 h) on the coordination environment of bulk and surface Ga sites, Lewis acidity and catalytic activity in propane dehydrogenation (PDH). Independent of the H2 treatment, the initial PDH activity of the γ/β-Ga2O3 catalysts increases with the fraction of the β-Ga2O3 phase. This is explained by the presence of weak Lewis acid sites (LAS) in β-Ga2O3 while such sites are absent in γ-Ga2O3. Treatment with H2 increases the catalytic activity of all three γ/β-Ga2O3 catalysts but for different reasons. For catalysts with higher fractions of β-Ga2O3, H2 treatment increases further the relative abundance of weak LAS, likely by generating coordinatively unsaturated Ga sites (such as tricoordinated Ga sites nearby oxygen vacancies). In contrast, H2 treatment of a catalyst containing a predominant fraction of γ-Ga2O3 phase induces disorder in the sub-surface structure of the nanoparticle, that is, it forms gallium and oxygen vacancies in the bulk and favors migration of gallium, and likely also of oxygen, to the surface. This induces a surface reconstruction that notably increases the fraction of strong LAS (and proportionally decreases the fraction of medium LAS), while creating no weak LAS in γ-Ga2O3-H2. Therefore, the increase in the catalytic activity of H2-treated γ-Ga2O3 is explained by the higher density of surface Ga sites in γ-Ga2O3-H2 relative to calcined γ-Ga2O3. H2-treated catalysts that contain a higher relative amount of weak LAS also feature a higher relative abundance of gallium hydride species associated with a low frequency FTIR band at ca. 1931–1939 cm−1, that is, weak LAS likely give weakly-bound hydrides in β-Ga2O3. Our results highlight that weak LAS in unsupported Ga2O3 catalysts are more active in PDH than mild or strong LAS.

Spatial distribution, pollution characterization, and risk assessment of environmentally persistent free radicals in urban road dust from central China

Environmentally persistent free radicals (EPFRs) have aroused widespread concern due to their potential adverse health effects. Research on EPFRs in road dust is still very limited. In this study, 86 road dust samples were collected using vacuum sampling in a rapidly developing city in central China. The pollution characterization and health risk of EPFRs in the urban road dust were then systematically analyzed. The results showed the average concentrations of EPFRs in urban road dust and fraction of particle with aerodynamic diameters lower than 10 μm (PM10) were 2.24 × 1017 to 3.72 × 1019 spins·g−1 and 6.02 × 1017 to 1.41 × 1020 spins g−1, respectively. The concentrations of EPFRs in dust from expressways, arterial roads, and secondary trunk roads were significantly higher than those found in the remaining road types. The g-factors of 2.0032–2.0039 indicated that the EPFRs have consisted of oxygen-centered and carbon-centered radicals or carbon-centered radicals with nearby oxygen or halogen atoms. Moreover, three decay patterns of EPFRs were observed: a fast decay followed by a slow decay, a single slow decay, and the slowest decay. In addition, a comparative evaluation was made for probabilistic risk assessments of exposure to the EPFRs in road dust and the PM10 fraction. Compared with road dust, the probability of the number of equivalent cigarettes to exceed the 100 and 200 cigarettes for inhaling EPFRs in the PM10 fraction increased by 27.0% and 25.0%, respectively. The simulation results showed the PM10 fraction were primarily deposited in the upper respiratory tract regions (57.1%) and pulmonary regions (28.8%). The findings of this study suggest a potential risk of EPFRs in inhalable particles and provide a new insight for further exploration of the EPFRs in fine particles of road dust.

Cu/O Frustrated Lewis Pairs on Cu Doped CeO2(111) for Acetylene Hydrogenation: A First-Principles Study

In this work, the H2 dissociation and acetylene hydrogenation on Cu doped CeO2(111) were studied using density functional theory calculations. The results indicated that Cu doping promotes the formation of oxygen vacancy (Ov) which creates Cu/O and Ce/O frustrated Lewis pairs (FLPs). With the help of Cu/O FLP, H2 dissociation can firstly proceed via a heterolytic mechanism to produce Cu-H and O-H by overcoming a barrier of 0.40 eV. The H on Cu can facilely migrate to a nearby oxygen to form another O-H species with a barrier of 0.43 eV. The rate-determining barrier is lower than that for homolytic dissociation of H2 which produces two O-H species. C2H2 hydrogenation can proceed with a rate-determining barrier of 1.00 eV at the presence of Cu-H and O-H species., While C2H2 can be catalyzed by two O-H groups with a rate-determining barrier of 1.06 eV, which is significantly lower than that (2.86 eV) of C2H2 hydrogenated by O-H groups on the bare CeO2(111), showing the high activity of Cu doped CeO2(111) for acetylene hydrogenation. In addition, the rate-determining barrier of C2H4 further hydrogenated by two O-H groups is 1.53 eV, much higher than its desorption energy (0.72 eV), suggesting the high selectivity of Cu doped CeO2(111) for C2H2 partial hydrogenation. This provides new insights to develop effective hydrogenation catalysts based on metal oxide.

A theoretical study of Cs(I) adsorption on kaolinite basal surfaces

In this work, the adsorption of Cs(I) on kaolinite basal surfaces has been systematically investigated by density functional theory and ab initio molecular dynamics methods. From the view of adsorption energy, the adsorption configurations of Cs(I) on siloxane surface are more stable than aluminol surface. It is confirmed there exists electron transfer from Cs(I) to kaolinite surface. The interaction between Cs(I) and nearby oxygen on siloxane surface exhibits ionic characteristic. Furthermore, the adsorption of Cs(I) on aluminol surface could be inhibited in aqueous environment owing to hydrogen bonding. The results presented here can shed light on the fixation mechanism of Cs(I) in clay minerals.

Oxygen Storage in Stacked Phospholipid Membranes Under an Oxygen Gradient as a Model for Myelin Sheaths.

Axons in the brain and peripheral nervous system are enveloped by myelin sheaths, which are composed of stacked membrane bilayers containing large fractions of cholesterol, phospholipids, and glycolipids. The oxygen availability to the nearby oxygen consuming cytochrome c oxidase in the mitochondria is essential for the well-functioning of a cell. By constructing a rate network model based on molecular dynamics simulations, and solving it for steady-state conditions, this work calculates the oxygen storage in stacked membranes under an oxygen gradient. It is found that stacking membranes increases the oxygen storage capacity, indicating that myelin can function as an oxygen reservoir. However, it is found that the storage enhancement levels out for stacks with a large number of bilayers, suggesting why myelin sheaths consist of only 10-300 membranes rather than thousands. The presence of additional water between the stacked bilayers, as seen in cancer cells, is shown to diminish myelin oxygen storage enhancement.

Plasma-catalytic carbon dioxide conversion by reverse water–gas shift over La0.9Ce0.1B0.5B’0.5O3-δ perovskite-derived bimetallic catalysts

Reverse water–gas shift (RWGS) reaction is one of the most promising and feasible CO2 utilization strategy to generate CO, which together with renewable H2 could be employed for Fischer-Tropsch synthesis. In this study, RWGS over La0.9Ce0.1B0.5B’0.5O3-δ perovskite-derived bimetallic (Ni-Cu, Ni-Fe and Fe-Cu) catalysts as well as the corresponding Cu-, Ni- and Fe-based monometallic catalyst were investigated in a dielectric barrier discharge (DBD) plasma-catalysis system. The result demonstrated that the plasma-catalysis system is of great potential in promoting RWGS reaction at low temperature and atmospheric pressure. Among different catalysts, La0.9Ce0.1Ni0.5Cu0.5O3-δ (LCNCO) and La0.9Ce0.1Ni0.5Fe0.5O3-δ (LCNFO) exhibited higher catalytic performance in terms of CO2 conversion (27.3–53.7% for LCNCO and 26.8–51.4% for LCNFO) and CO selectivity (59.4–94.9% for LCNCO and 58.0–91.8% for LCNFO). Their superior performance should be attributed to the formation of Ni-(Cu, Fe) alloy with smaller particle size, which facilitated the activation of H2 and its spillover to nearby oxygen vacancies. In addition, the abundant oxygen vacancies of LCNCO and LCNFO provided sufficient active sites for CO2 adsorption, promoting the selective dissociation of CO2 to CO.

Degradation dynamics of quantum dots in white LED applications

Quantum Dots (QDs) are being investigated in a hybrid white light LED structure which inculcates phosphor in the package with a blue LED chip as the light source recently. In this work, Zn doped CdS QD with ZnS shell together with green light emission phosphor is used. Upon prolonged operation, degradation of the LEDs due to the degradation of QDs is observed, which can limit its practical applications. The degradation includes intensity reduction as well as blue shift of the emitted wavelength from the white light. Three stages of degradation are observed, namely an enhancement state where light intensity is found to increase, followed by a rapid degradation stage where light intensity decreases rapidly, and finally a slower degradation stage where the degradation rate of light intensity slows down and continues till the end of the test. Through various detail material analysis, with confirmation from the density functional theory (DFT) calculations, we find that the degradation of the LEDs is due to the time evolving degradation of CdS core structure, beginning from the oxidation of sulfur vacancy of CdS QDs by the nearby oxygen atoms as a result of imperfection of the ZnS protective coating around the QDs in the presence of blue light. This oxidation renders a transformation of CdS into CdO at the initial stage. The final stage is the formation of CdSO4 via some intermediate processes.