Density Functional Theory Analysis Research Articles

Computational investigation of Y. aloifolia variegate as anti-Human Immunodeficiency Virus (HIV) targeting HIV-1 protease: A multiscale in-silico exploration

IntroductionHuman Immunodeficiency Virus (HIV) is a global challenge for the health sector due to the absence of a definitive cure. More than 38 million people are affected by the disease worldwide, with approximately 1.5 million new cases reported annually. This situation has spurred continued efforts in searching for drug candidates. Meanwhile, rutin, luteolin, and quercetin are compounds known for efficacy in treating infectious diseases. The compounds have also been detected in Yucca aloifolia (絲蘭) variegate L. Therefore, this study aimed to conduct a computational investigation utilizing multiscale in silico exploration to assess the potential of Y. aloifolia as an anti-HIV agent targeting HIV-1 Protease (H1P). MethodsFor the in silico study, the three-dimensional structure of H1P (PDB: 5V4Y) was retrieved and prepared using YASARA Structure. The binding pockets were identified using Cavity Plus server, and ligands were obtained from Y. aloifolia leaves alcohol extract. Furthermore, molecular docking was conducted with YASARA Structure to predict binding energies, followed by QSAR analysis for activity prediction. Density Functional Theory (DFT) analysis was performed to assess stability and reactivity, while toxicity was evaluated using ProTox 3.0. Molecular dynamics (MD) simulation and Molecular Mechanics Poisson–Boltzmann Surface Area (MM-PBSA) calculation were also conducted for further analysis. ResultsThe results showed that Ramachandran plot analysis indicated favorable residue distribution based on the evaluation of enzyme preparation quality. Cavity Plus identified potential binding sites, with cavity no.2 showing the highest druggability. Molecular docking showed rutin and isorhamnetin-3-O-rutinoside as top binders to H1P, with favorable binding energies. Moreover, post-docking analysis produced specific interactions between ligands and the receptor. PASS prediction indicated the potential of rutin and isorhamnetin-3-O-rutinoside (narcissin) as H1P inhibitors. DFT analysis assessed stability, showing comparable values for the investigated compounds. Toxicity analysis suggested both compounds to be non-toxic. Finally, MD simulation demonstrated the superior stability and binding affinity of rutin compared to isorhamnetin-3-O-rutinoside and the control drug, grl-09510. DiscussionRutin, hecogenin, and isorhamnetin-3-O-rutinoside from Y. aloifolia (絲蘭) leaves showed potential as H1P inhibitors through in silico study. Docking simulations indicated that rutin had the most favorable binding interactions, while MD simulation showed only the rutin-H1P complex to be stable, signifying the potential for further drug development. Rutin was identified as a promising lead for H1P inhibition due to its strong binding, stability, and predicted safety properties, underscoring the need for wet lab validation.

Computational Insight into the Mechanism of Action of DNA Gyrase Inhibitors; Revealing a New Mechanism.

Discovery of novel antimicrobial agents is in need to deal with antibiotic resistance. Elucidating the mechanism of action for established drugs contributes to this endeavor. DNA gyrase is a therapeutic target used in the design and development of new antibacterial agents. Selective antibacterial gyrase inhibitors are available; however, resistance development against them is a big challenge. Hence, novel gyrase inhibitors with novel mechanisms are required. In this study, the mechanism of action for selected DNA gyrase inhibitors available was carried out through molecular docking and molecular dynamics (MD) simulation. In addition, pharmacophore analysis, density functional theory (DFT) calculations, and computational pharmacokinetics analysis of the gyrase inhibitors were performed. This study demonstrated that all the DNA gyrase inhibitors investigated, except compound 14, exhibit their activity by inhibiting gyrase B at a binding pocket. The interaction of the inhibitors at Lys103 was found to be essential for the binding. The molecular docking and MD simulation results revealed that compound 14 could act by inhibiting gyrase A. A pharmacophore model that consisted of the features that would help the inhibition effect was generated. The DFT analysis demonstrated 14 had relatively high chemical stability. Computational pharmacokinetics analysis revealed that most of the explored inhibitors were estimated to have good drug-like properties. Furthermore, most of the inhibitors were found to be non-mutagenic. In this study, mode of action elucidation through molecular docking and MD simulation, pharmacophore model generation, pharmacokinetic property prediction, and DFT study for selected DNA gyrase inhibitors were carried out. The outcomes of this study are anticipated to contribute to the design of novel gyrase inhibitors.

New halo-enaminones as potential CNS drugs: Synthesis, characterization, DFT, NLO, molecular docking, and ADMET analysis

Some new halo-enaminones (2b-2g) of (Z)-1-(((2-acetylphenyl)amino)methylene)naphthalen-2(1H)-one (2a) were successfully synthesized in a very good yield. They were characterized by spectroscopic techniques. The single crystal XRD analysis confirmed the structure, stereochemistry, and hydrogen bond interactions of the synthesized enaminones. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) were employed to study theoretical attributes such as Structural analysis, Natural Bond Order analysis (NBO), Frontier molecular Orbital Analysis (FMO), Global and local reactivity descriptors, Molecular Electrostatic Potential (MEP) analysis, Absorption, Emission and Non-Linear Optical (NLO) properties. Molecular docking analysis revealed that all these compounds had an excellent binding energy of ∼ -12 kcal/mol, with the human Sirtuin 2 (SIRT2) protein (PDB ID: 5Y5N), which is predominantly expressed in the brain. In addition, ADMET analysis revealed that all of them have drug-like properties, Blood Brain Barrier (BBB) permeable, and are not P–Glycoprotein substrates, implying that they are potential Central Nervous System (CNS) drugs.

Interplay of altermagnetism and weak ferromagnetism in two-dimensional RuF4

Gaining growing attention in spintronics is a class of magnets displaying zero net magnetization and spin-split electronic bands called altermagnets. Here, by combining density functional theory and symmetry analysis, we show that RuF4 monolayer is a two-dimensional (2D) d-wave altermagnet. Spin–orbit coupling leads to pronounced spin splitting of the electronic bands at the Γ point by ∼100meV and turns the RuF4 into a weak ferromagnet due to nontrivial spin-momentum locking that cants the Ru magnetic moments. The net magnetic moment scales linearly with the spin–orbit coupling strength. Using group theory we derive an effective spin Hamiltonian capturing the spin-splitting and spin-momentum locking of the electronic bands. Disentanglement of the altermagnetic and spin–orbit coupling induced spin splitting uncovers to which extent the altermagnetic properties are affected by the spin–orbit coupling. Our results move the spotlight to the nontrivial spin-momentum locking and weak ferromagnetism in the 2D altermagnets relevant for novel venues in this emerging field of material science research.

Dispersion-Driven Cooperativity in Alkyl Perylene Diimide Oligomers: Insights from Density Functional Theory.

The cooperative mechanism is of paramount importance in the synthesis of supramolecular polymers with desired characteristics, including molecular mass, polydispersity, and morphology. It is primarily driven by the presence of intermolecular interactions, which encompass strong hydrogen bonding, metal-ligand interactions, and dipole-dipole interactions. In this study, we utilize density functional theory and energy decomposition analysis to investigate the cooperative behavior of perylene diimide (PDI) oligomers with alkyl chains at their imide positions, which lack the previously mentioned interactions. Our systematic examination reveals that dispersion interactions originating from the alkyl side-chain substituents play an important role in promoting cooperativity within these PDIs. This influence becomes even more pronounced for alkyl chain lengths beyond hexyl groups. The energy decomposition analysis reveals that the delicate balance between dispersion energy and Pauli repulsion energy is the key driver of cooperative behavior in PDIs. Additionally, we have developed a mathematical model capable of predicting the saturated binding energies for PDI oligomers of varying sizes and alkyl chain lengths. Overall, our findings emphasize the previously undervalued significance of dispersion forces in cooperative supramolecular polymerization, enhancing our overall understanding of the cooperative mechanism.

Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers

An iron-doped nanocage (FeC22) was assessed in this work based on density functional theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption. The structural and electronic specifications were evaluated to analyze the formation of ALP@FeC22 conjugation yielding A1, A2, and A3 configurations with different featured properties. The existences of O…Fe, N…Fe, and H…C interactions were found for the conjugation formation in a physical non-covalent mode, in which the collaboration of N…Fe and H…C interactions yielded the strongest A3 conjugation with −49.31 kcal/mol strength. Interactions details also confirmed the formation of such strong conjugation. The electronic specifications based on the dominant frontier molecular orbitals showed measurable variations of features from the parental nanocage to the conjugation and also among the configurations. Finally, the FeC22 nanocage was proposed as a possible carrier of ALP by the formation of ALP@FeC22 conjugation for a smart drug delivery platform.

Removal of radioactive iodine by Cu2O prepared with PVP as an active agent: Role of crystal facets and oxygen vacancy in adsorption mechanisms

Radioactive iodine removal continues to pose significant challenges. In this study, the advantages of crystal facet and defect engineering were utilized to synthesize six types of Cu2O nanocrystals with varying crystal facet exposed, crystal edge exposed, and abundant oxygen vacancies (OVs). Compared to pure {100} and {111} exposed Cu2O, {100}+{111} co-exposed Cu2O exhibited superior adsorption capacity and adsorption rate for iodide ions (I−), achieving a removal efficiency of 96 % for trace I− (0.1 mg/L). Moreover, OVs significantly contribute to iodide ion (I−) adsorption. Experimental and density functional theory (DFT) analyses confirmed that the active sites on {100}/{111} crystal edges possess the highest affinity for I−. The OVs disrupts the charge balance of the Cu2O surface and increases unsaturated coordination sites of Cu, therefore, it significantly enhanced the affinity for I−. This research offers insights into the design of effective I− adsorption materials using crystal facet and defect engineering strategies.

Efficient Life-Cycle Management: Recyclable self-support MnCuOxS1-x wastewater treatment catalyst for electrosynthesis of benzoic acid to accelerate hydrogen production

Integrating recyclability and reusability into catalyst design can effectively mitigate environmental impact. In this investigation, a three-dimensional Mn-doped Cu2OxS1-x catalyst was incorporated into Cu foam. Following its application in wastewater treatment, the reclaimed catalyst demonstrates robust electrocatalytic prowess in benzyl alcohol oxidation. It efficiently degrades 93.5 % of tetracycline within a 30-minute timeframe in neutral wastewater conditions. Notably, alterations in its morphology and valence state have bolstered its electrocatalytic performance. During the electrosynthesis of benzoic acid, it showcases a diminished starting voltage (1.27 V) while retaining an impressive Faraday efficiency of 97.4 % even at a high voltage of 1.70 V. Density Functional Theory (DFT) analyses shed light on the integration of the catalyst onto Cu foam, facilitating electron transfer from the Cu substrate to the surface catalyst. Furthermore, it is readily recoverable and enhances the adsorption of electrophilic H2O2, thereby augmenting wastewater treatment efficacy. In the context of benzoic acid electrosynthesis, DFT investigations demonstrate that Mn doping significantly enhances the adsorption of OH* and benzyl alcohol in electrocatalysis, thereby enhancing their conversion to benzoic acid. This method of catalyst design, integrating recycling and reuse strategies, has reduced material and energy consumption during catalyst preparation and provided a pathway for the development of advanced catalysts with a focus on sustainability.

Theoretical insight into NO formation and reduction at biochar N-sites: Influence of different oxygen-containing functional groups

Biochar is a cost-efficient and promising porous carbonaceous material for the efficient removal of flue gas NOx. The N-site located at the edge of biochar can be a crucial gateway for NO reduction to N2 or for NO formation by oxidation, which can be significantly affected by the oxygen-containing functional groups (OFGs) on the biochar edge. However, the roles of different OFGs in N-site-involved reactions remain elusive. Based on the biochar characterization results, reasonable theoretical models of biochar with different N-sites and OFGs were constructed. Subsequently, the effects of distinct OFGs on the interaction between NO and N-sites as well as the NO liberation from N-sites were elucidated, by employing density functional theory (DFT) and electronic structure analysis. The results reveal that all OFGs, encompassing -CHO, -COOH, and -OH, manifest their roles through the direct inherent electrostatic properties of O/H in OFGs (O*/H*) or altering the reactivity of edge atoms indirectly. For pyridinic nitrogen (N-6) at the zigzag edge, unsaturated (-CHO, -COOH)/saturated (-OH) OFGs inhibit/enhance NO reduction with N-6 by electrostatic properties of O*/H*, and all OFGs inhibit NO generation from N-6. Besides, all OFGs enhance the NO reduction with pyrrolic nitrogen (N-5) at the armchair edge while inhibiting the release of NO, by influencing the edge activity. The present study gives a mechanism insight into the roles of distinct OFGs in reactions involving biochar N-sites.

Bio-based composite from chitosan waste and clay for effective removal of Congo red dye from contaminated water: Experimental studies and theoretical insights

Water pollution due to dyes in the textile industry is a serious environmental problem. During the finishing stage, Congo red (CR) dye, water-soluble, is released into wastewater, polluting the water body. This study explores the effectiveness of utilizing a composite composed of Safi raw clay and chitosan to remove an anionic dye from synthetic wastewater. The chitosan was extracted from crab shells. Its removal performance was compared to that of natural clay. Both the composite and raw clay were used to remove target pollutant. The effects of the chitosan load in the composite, size particles, initial dye concentration, contact time, pH, and temperature on the dye's elimination were tested in batch modes. The composite with 30% (w/w) of chitosan exhibited the highest dye removal. At pH 2, an adsorption capacity of 84.74 mg/g was achieved, indicating that the grafting of the polymer onto clay surface enhances its efficacity and stability in acidic environments. This finding was supported by characterization data obtained from X-ray diffraction (XRD), scanning electron microscopy (SEM), dispersive X-ray spectroscopy (EDX), and Fourier transform infrared (FT-IR) analyses. Under optimized conditions of 20 mg dose, pH 2, 30 min of reaction time, and 20 mg/L of dye concentration, about 92% of dye removal was achieved. The Langmuir isotherm model represents dye adsorption by the composite, while dye removal was controlled by pseudo-second-order model. Thermodynamic data of the adsorption (ΔH = +8.82 kJ/mol; ΔG <0) suggested that the dye adsorption was spontaneous and endothermic. The findings provide insights into the dye elimination by the adsorbent, indicating that the removal occurred via attractive colombic forces, as confirmed by density functional theory (DFT) analysis. Overall, the composite of natural clays and chitosan waste is a promising and innovative adsorbent for treating wastewater containing recalcitrant dyes.

Exploring the inhibitory action of betulinic acid on key digestive enzymes linked to diabetes via in vitro and computational models: approaches to anti-diabetic mechanisms

ABSTRACT Phytochemicals are now increasingly exploited as remedial agents for the management of diabetes due to side effects attributable to commercial antidiabetic agents. This study investigated the structural and molecular mechanisms by which betulinic acid exhibits its antidiabetic effect via in vitro and computational techniques. In vitro antidiabetic potential was analysed via on α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin inhibitory assays. Its structural and molecular inhibitory mechanisms were investigated using Density Functional Theory (DFT) analysis, molecular docking and molecular dynamics (MD) simulation. Betulinic acid significantly (p < 0.05) inhibited α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin enzymes with IC50 of 70.02 μg/mL, 0.27 μg/mL, 1.70 μg/mL and 8.44 μg/mL, respectively. According to DFT studies, betulinic acid possesses similar reaction in gaseous phase and water due to close values observed for highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) and the chemical descriptors. The dipole moment indicates that betulinic acid has high polarity. Molecular electrostatic potential surface revealed the electrophilic and nucleophilic attack-prone atoms of the molecule. Molecular dynamic studies revealed a stable complex between betulinic acid and α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin. The study elucidated the potent antidiabetic properties of betulinic acid by revealing its conformational inhibitory mode of action on enzymes involved in the onset of diabetes.

DFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides

Density functional theory (DFT) calculations were executed for the titled features of hitherto unreported Rb2XS3 (X = Si, Ge, Sn) chalcogen compounds. All compounds were found to be in semiconducting character where they demonstrate high-k dielectric properties, high optical conductivity, high refractivity and reasonable absorbance. In addition, obtained phonon dispersion curves of all compounds with positive phonon frequencies stipulate the dynamical stability. Also, computed elastic stiffness constants prove mechanical stability and bilateral agreement between Pugh ratio analyses with Poisson ratio results confirms the ductile mechanical feature of all addressed compounds. Overall, with satisfactory optical, elastic and mechanical aspects, Rb2XS3 (X = Si, Ge, Sn) chalcogenides can be promising materials for recent optoelectronics and microelectronics with diverse applications.

Exploring ferroelectric and photovoltaic attributes of Pna21-LaWN3: A first-principles approach

Traditional ferroelectric perovskite oxides are often limited by their wide band gaps, which restrict their efficient use of visible light. Pna21-LaWN3, an innovative perovskite nitride featuring a polar structure, has been investigated for its electronic structure, ferroelectric properties, and photovoltaic performance through Density Functional Theory (DFT) analysis. Our calculations reveal that Pna21-LaWN3 exhibits promising ferroelectric properties, primarily driven by the interaction between W and N atoms. Notably, Pna21-LaWN3 possesses a direct bandgap around 1.3 eV, coupled with a high absorption coefficient, making it highly efficient in absorbing visible light. SLME (Spectroscopic Limited Maximum Efficiency) analysis indicates that Pna21-LaWN3 can achieve significant short-circuit current, with a photoelectric conversion efficiency nearing 32 %, thus emerging as an outstanding candidate for ferroelectric photovoltaic applications. The study underscores the potential of Pna21-LaWN3 in overcoming the limitations of traditional ferroelectric materials and paves the way for its use in high-efficiency solar energy harvesting.

2,4-dichloro-6-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)

ABSTRACT New derivatives of 2,4-dichloro-6-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol (DPIP) have been successfully synthesised and characterised using spectral methods such as FT-IR, 1H NMR and 13C NMR. Density functional theory (DFT) approach at B3LYP/6-311 G (d, p) level of theory is used to determine optimised bond parameters and single crystal XRD investigation of related derivatives confirms the structure of DPIP bond parameters. The single crystal XRD measurements and the optimised geometrical parameters produced by the DFT calculation agree well. The FT-IR bands seen in the experiment were attributed to distinct normal modes of the molecule. Frontier molecular orbital computations described the molecule stability, chemical reactivity and charge transfer. Atomic charges determined via Mulliken population analysis on the different DPIP atoms. MEP, which is mapped to the electron density surfaces, has discovered potential reactive sites of the molecule. The reported molecule is used as a potential NLO material since it has a high μβ0 value. Binding affinities were discovered using molecular docking against the COVID-19 major protease (Mpro: 6WCF/6Y84/6LU7). The behaviour of the complex structure formed by the Covid-19 protein under in silico physiological conditions was then confirmed by a 100 ns molecular dynamic simulation which looked at the structure stability over time and revealed a stable conformation and binding pattern in an environment of imidazole derivatives. Furthermore, favourable to moderate anti-viral activity was revealed by an in-silico analysis that anticipated the compound absorption, distribution, metabolism, excretion and toxicity profiles (ADMET).

Morphological, structural and electronic properties of zinc oxide nano structures deposited on ZnO substrate layer – A theoretical perspective

The work investigates the deposition of zinc and oxygen atoms on a Zinc terminated ZnO substrate, maintaining their stoichiometric ratio (O:Zn) at 0.8, under varying incident energies (0.5 eV and 5 eV) and temperatures (300 K and 700 K) using the ReaxFF potential in Molecular Dynamics (MD) simulation. The study explores the impact of deposition conditions on growth mechanisms, film morphology, and structural parameters such as Radial Distribution Function (RDF) and Coordination Number (CN). RDF analysis highlights disordered atomic arrangements and diverse bonding configurations within the film, with CN showing deviations from perfect crystalline ZnO, indicating non-uniform, non-crystalline, and nano behaviour. Post-heating the films to temperatures approaching the ZnO melting point results in enhanced crystallinity, as evidenced by distinct, dominant, and multiple RDF peaks. Density Functional Theory (DFT) approach of the deposited structures elucidates the formation of ZnO nanoclusters-(ZnO)3 and (ZnO)4 and investigates their electronic structure properties. DFT analysis of the post-heated films reveals the formation of ZnO monomers (ZnO), indicating an approaching crystalline behaviour, yet the films exhibit non-epitaxial and non-uniform characteristics. DFT calculations were instrumental in validating the observed structural behaviours in the deposited films. The study underscores the significance of stoichiometric ratio in film deposition and demonstrates the temperature-dependent evolution of structural properties towards crystallinity, shedding light on the intricate dynamics of ZnO film growth offering tailored control over film properties for enhanced performance in practical applications such as optoelectronics and gas sensing.

Electronic inductive and resonance effects of substituents on concerted two-proton-coupled electron transfer between electrogenerated superoxide and hydroquinone derivatives in N,N-dimethylformamide

Improving energy conversion technologies is pivotal for reducing the effects of global warming. The use of electron transfer catalysts based on electron carriers found in organisms, such as redox biomimetic quinone systems, is a promising route for truly efficient energy conversion. Herein, we report the density functional theory (DFT)-based analysis of the reaction between electrogenerated superoxide radical anion (O2•−) and methyl- or chloro-substituted benzene-1,4-diol (hydroquinone) derivatives in N,N-dimethylformamide. We investigate the electrochemical scavenging of O2•− by hydroquinone derivatives involving two proton transfers (PTs) and one electron transfer (ET). We show that chloro and methyl substituents promote a proton-coupled electron transfer (PCET) reaction with the effect increasing with the number of substituent groups. Our DFT results demonstrate that the substituent effect promotes either of the PT or ET processes, along a sequential PCET pathway. The electrochemical and DFT analyses of the substituent effect indicate that the concerted two-proton-coupled electron transfer (2PCET) promoted by an increasing number of the substituents is a plausible pathway for the reaction between electrogenerated O2•− and hydroquinone derivatives. In addition, our findings show that the resonance effect is the main driving force for the promotion of 2PCET.

The synchronized feature of Saururus chinensis and gut microbiota against T2DM, NAFLD, obesity and hypertension via integrated pharmacology

Type 2 diabetes mellitus (T2DM), nonalcoholic fatty liver disease (NAFLD), obesity (OB) and hypertension (HT) are categorized as metabolic disorders (MDs), which develop independently without distinct borders. Herein, we examined the gut microbiota (GM) and Saururus chinensis (SC) to confirm their therapeutic effects via integrated pharmacology. The overlapping targets from the four diseases were determined to be key protein coding genes. The protein–protein interaction (PPI) networks, and the SC, GM, signalling pathway, target and metabolite (SGSTM) networks were analysed via RPackage. Additionally, molecular docking tests (MDTs) and density functional theory (DFT) analysis were conducted to determine the affinity and stability of the conformer(s). TNF was the main target in the PPI analysis, and equol derived from Lactobacillus paracasei JS1 was the most effective agent for the formation of the TNF complex. The SC agonism (PPAR signalling pathway), and antagonism (neurotrophin signalling pathway) by SC were identified as agonistic bioactives (aromadendrane, stigmasta-5,22-dien-3-ol, 3,6,6-trimethyl-3,4,5,7,8,9-hexahydro-1H-2-benzoxepine, 4α-5α-epoxycholestane and kinic acid), and antagonistic bioactives (STK734327 and piclamilast), respectively, via MDT. Finally, STK734327-MAPK1 was the most favourable conformer according to DFT. Overall, the seven bioactives from SC and equol that can be produced by Lactobacillus paracasei JS1 can exert synergistic effects on these four diseases.

Mn-doped nickel-copper phosphides as oxygen evolution reaction electrocatalyst in alkaline seawater solution

Compared with traditional water electrolysis, electrolysis of seawater has larger resources and a brighter future. However, seawater contains more elements that have greater corrosive effects on electrodes; especially chloride ions (seawater contains more chloride ions) have the greatest impact. The existence of the corrosion problem creates greater difficulties in electrolyzing seawater, further limiting the efficiency of the electrocatalyst for electrolysis of seawater. In this paper, we report a Mn-doped Ni2P/Cu3P as an environmentally friendly monofunctional electrode for seawater electrolysis, which was made by a simple hydrothermal phosphatization operation method. The experimental results show that Mn-doped Ni2P/Cu3P presents overpotential of only 161 mV for oxygen evolution reaction (OER) at iR compensation of 90 and a current density of 10 mA cm−2. It has a small Tafel slope (25.15 mV dec−1) and a large capacitance (9.58 mF cm−2 on 1 × 1 nickel foam), which exceeds most reported oxygen evolution activities of non-precious metal-based electrocatalysts for electrolysis of alkaline seawater. The performance of Ni2P/Cu3P was probably significantly enhanced due to Mn doping by some characterization means. Through Density functional theory (DFT) analysis, it is known that the doping of Mn gives a large enhancement in the adsorption energy of water when Ni2P/Cu3P is electrolyzed with seawater. This paper provides train of thought for the exploration of excellent electrocatalysts for electrolysis of alkaline seawater.

In Situ Formation of Platinum-Carbon Catalysts in Propane Dehydrogenation.

The catalytic production of propylene via propane dehydrogenation (PDH) is a key reaction in the chemical industry. By combining operando transmission electron microscopy with density functional theory analysis, we show that the intercalation and ordering of carbon on Pt interstitials to form Pt-C solid solutions is relevant for increasing propylene production. More specifically, we found that at the point of enhanced propylene formation, the structure of platinum nanoparticles is transformed into a transient caesium chloride-type Pt-C polymorph. At more elevated temperatures, the zincblende and rock salt polymorphs seemingly coexist. When propylene production was highest, multiple crystal structures consisting of Pt and carbon were occasionally found to coexist in one individual nanoparticle, distorting the Pt lattice. Catalyst coking was detected at all stages of the reaction, but did initially not affect all particles. These findings could lead to the development of novel synthesis strategies towards tailoring highly efficient PDH catalysts.

In Situ Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation

AbstractThe catalytic production of propylene via propane dehydrogenation (PDH) is a key reaction in the chemical industry. By combining operando transmission electron microscopy with density functional theory analysis, we show that the intercalation and ordering of carbon on Pt interstitials to form Pt−C solid solutions is relevant for increasing propylene production. More specifically, we found that at the point of enhanced propylene formation, the structure of platinum nanoparticles is transformed into a transient caesium chloride‐type Pt−C polymorph. At more elevated temperatures, the zincblende and rock salt polymorphs seemingly coexist. When propylene production was highest, multiple crystal structures consisting of Pt and carbon were occasionally found to coexist in one individual nanoparticle, distorting the Pt lattice. Catalyst coking was detected at all stages of the reaction, but did initially not affect all particles. These findings could lead to the development of novel synthesis strategies towards tailoring highly efficient PDH catalysts.