The unauthorized use of phencyclidine (PCP) has serious public health consequences, which prompts the need for new sensing approaches that are fast, sensitive and accessible. This study used Density Functional Theory (DFT) and the Quantum Theory of Atoms in Molecules (QTAIM) to examine pristine fullerene C20 and two doped ones (AlC19 and ZnC19) as new sensors for PCP. Geometry optimization and analyses of the molecular electrostatic potential (MEP), electronic properties (HOMO-LUMO gap; chemical potential, electrophilicity-based charge transfer), and sensing performance (adsorption energy, recovery time and electrical conductivity) were performed. Results illustrate that doping significantly changes the electronic and structural properties of the C20 framework. Although pristine C20 and ZnC19 have limited potential, AlC19 is promising as a multifunctional material. AlC19 has the strongest interaction with PCP, with an adsorption energy (Eads) of -49.44kcal.mol-1, demonstrating excellent potential to remove PCP in adsorbed form. As an electrochemical sensor, AlC19 showed a large increase in electrical conductivity (from 2.71 × 109 in the pristine AlC19 to 2.77 × 109 in the AlC19@PCP complex) and a long recovery time after PCP binding, making it ideal for disposable sensor application (strong and irreversible binding). Furthermore, AlC₁₉ showed exceptional performance as a colorimetric sensor, exhibiting a significant shift in the UV-Vis absorption maximum (from 470nm to 524nm) after complexation with PCP. Both NBO and QTAIM analysis revealed that AlC19@PCP exhibits a very strong donor-acceptor interaction and a moderate hydrogen-bond-like character, which contributed to its strong performance. All of the above establishes that AlC19 is an effective disposable electrochemical sensor, a colorimetric sensor, and an effective adsorbent of PCP that can be further utilized to develop a multi-functional sensing system that could allow for detection of the drug and remediation of the environment.

The electrochemical CO2 reduction reaction (CO2RR) using double-atom catalysts (DACs) represents a transformative approach to sustainable energy conversion and carbon mitigation. In this study, we employ density functional theory (DFT) to systematically investigate 55 homogeneous (M-M) and heterogeneous (M1-M2) diatomic catalysts supported on N-doped graphene (M1M2-NC), comprising 10 transition metals. Our screening identifies Cu-Cr, Ni-Pd, and Pd-Pd as top-performing DACs for CO and CH3OH production, while Co-Co, Fe-Fe, Cu-Cr, and Co-Cu excel in HCOOH generation via the *COOH pathway. Alternatively, the *OCHO pathway is most efficient on the Co-Ni, Cu-Cu, and Co-Pd systems. For CH4 formation, Cu-V, Cr-Cr, and V-Pd show superior activity via the *CO route, whereas Fe-Pd, Mn-Cu, Cu-Cr, and V-Pd dominate the *HCOOH pathway. These catalysts exhibit strong synergistic effects, optimal intermediate adsorption, and low energy barriers, as rationalized by key descriptors: the d-band center (εd), Bader charge (qB), adsorption energy, Gibbs free energy (ΔGmax), and crystal orbital Hamilton population (COHP). Our findings not only highlight structure-activity relationships but also provide a design framework for high-performance DACs in the CO2RR, advancing the development of graphene-based electrocatalysts.

Foam flooding is a promising enhanced oil recovery (EOR) while improving the gas sweep efficiency problem of gas flooding. On the other hand, nanotechnology has paved the way for utilizing nanoparticles in surfactant foam while improving foam stability, lamella thickness, bubble size distribution, and oil recovery. The significant difference between nanoparticles and surfactants as foam stabilizers is the adsorption energy of nanoparticles at gas-liquid interfaces, which is thousands of times bigger than surfactants. However, previous studies on nanoparticles' foam adsorption energy are limited by using only nanoparticles (in the absence of surfactants), though it is hard to generate foam since it does not reduce surface tension significantly. Thus, the objective of this study is to determine the adsorption energy of hydrophilic silicon dioxide (SiO2) and partially hydrophobic silicon dioxide (PH SiO2) nanoparticles in the presence of anionic sodium dodecyl sulfate (SDS) and cationic cetyltrimethylammonium bromide (CTAB) surfactants. Another objective is to analyze and evaluate the effects of adsorption energy on foam stability. Consequently, the particle radius, surface tension, and particle surface wettability were all obtained from the maker, Du Noüy ring tensiometer, and particle surface contact angle. The result shows that the adsorption energy of PH SiO2 was a thousand times greater than hydrophilic SiO2 in the presence or absence of surfactants. Due to PH SiO2 having a slightly bigger particle radius, higher adsorption energy in the PH SiO2 system is mainly by particle hydrophobicity and surface tension. In all systems, the highest adsorption energy is achieved at the lowest concentration of nanoparticles because the increment in nanoparticle concentration reduces the surface tension, eventually lowering the adsorption energy. However, this trend is contradicted with half-life foam stability when it increases with the nanoparticles concentration until the optimum concentration is obtained, then reduced. To sum up, the evaluation of the nanoparticles' foam adsorption energy in this study supports the fundamentals of nanoparticles stabilizing foam that are also influenced by other parameters: the maximum capillary pressure, particle arrangements during film drainage, and growing aggregate and the ‘cork’ formation inside lamella.

The electrochemical nitrogen reduction reaction (ENRR) provides a green, sustainable alternative to the energy-intensive Haber-Bosch process for synthesizing ammonia and reduces its environmental impact significantly. In this research, we developed a CuSnAu electrocatalyst immobilized onto nickel foam (CuSnAu@NF) using solvothermal methods and galvanic replacement reactions to improve its performance. First, CuSn was synthesized by the solvothermal method. Adding Au atoms (0.2%) to the CuSn structure by galvanic replacement increases the number of active sites for nitrogen adsorption and at the same time prevents the hydrogen evolution reaction. The replacement of Au atoms increased the faradaic efficiency from 7.14 to 60.88%, and the NH3 yield improved from 10.94 μg h-1 cm-2 (1.78 × 10-10 mol s-1 cm-2) at -0.4 V vs RHE to 19.66 μg h-1 cm-2 (3.2 × 10-10 mol s-1 cm-2) at -0.15 V vs RHE. The incorporation of Au decreased the adsorption energies of reaction intermediates, hence accelerating reaction kinetics as determined by DFT simulations. The faradaic efficiency and NH3 yield of the electrocatalyst were satisfactory and consistent throughout multiple runs, exhibiting no degradation of the electrocatalyst. The CuSnAu@NF electrocatalyst demonstrates potential as an efficient and stable electrocatalyst for sustainable ammonia production at ambient conditions.

Sodium-ion batteries are promising as next-generation energy storage batteries, while suffer from the limited energy density. Initially anode-free sodium batteries effectively alleviate this predicament, but they are primarily hindered by uneven plating/stripping behavior, especially at high rates and low temperatures. Herein, we propose a fluorinated sodiophilic interphase towards high-rate and low-temperature initially anode-free sodium batteries. Systemically comparison between various interphase reveals that Na-alloying-metal containing interphase with high Na adsorption energy and low lattice mismatch facilitates uniform spherical Na plating under high current densities. Besides that, the in-situ formed sodium fluoride strengthens the mechanical properties of the interphase and regulates Na deposition. The optimized BiF3-derived interphase enables stable Na plating/stripping for over 2800 hours with an average Coulombic efficiency of 99.90%, high-rate capability at 20 mA cm-2, and low-temperature adaptability at -30 °C. Coupled with Na4Fe3(PO4)2P2O7 positive electrode, initially anode-free full batteries deliver specific powers of 8257.5 W kg-1 at 25 °C and 486.9 W kg-1 at -30 °C (based on the mass of active materials). The assembled pouch-cell operate stably at a high rate of 7 C (1 C = 100 mA g-1). This work provides a strategic framework for advancing initially anode-free sodium battery technology.

Developing high-performance cathodes for aqueous Zn-ion batteries (AZIBs) requires simultaneously achieving high capacity, fast kinetics, and wide-temperature stability. Herein, a paradigm-shifting approach rooted in d-band center engineering with a high-entropy amorphous structure (A-HE-VSe2) host for Zn2+ storage. This synergistic design, achieved by incorporating multiple transition metal elements (V, Ti, Cr, Nb, Ta) and creating an amorphous structure, critically redistributes the d-band center. This electronic structure modulation fundamentally enhances intrinsic multi-metal redox activity and optimizes Zn2+ interactions. Simultaneously, the amorphous framework fortifies the host with abundant active sites and facilitates rapid ion transport. Consequently, the A-HE-VSe2 cathode demonstrates a record-breaking performance, including an ultrahigh capacity (426 mAh g-1 at 0.1 A g-1), superfast rate capability (217 mAh g-1 at 100 A g-1), and exceptional durability over 25000 cycles. Moreover, such an electrode exhibits robust wide-temperature adaptability. In-depth mechanistic studies and DFT calculations reveal that the high-entropy design not only promotes the zinc ion adsorption energy but also lowers the Zn2+ diffusion barrier, all of which are driven by the finely-tuned electronic structure. This work demonstrates that rationally engineering the electronic and atomic structure of amorphous hosts via high-entropy design unlocks superfast, ultrahigh, and thermally stable Zn2+ storage for next-generation energy storage applications.

Defect-Engineered Fe-O Covalency in MOF for Enhanced Antimony Removal: Unifying Sb(III) and Sb(V) Remediation.

Detection of toxic aldrin and chlordane molecules using β-arsenic phosphide nanotubes - a first-principles perspective.

Tailoring multifunctional iron-ruthenium interfaces to minimize competitive adsorption of hydrogen and hydroxyl species for enhanced alkaline hydrogen evolution reaction.

Chitosan-diatom hybrid beads embedding zero-valent iron nanoparticles as a bio-based adsorbent for Cr(VI) removal: Experimental characterization and statistical physics interpretation.

Computational study of the adsorption and biosensing of cytosine and guanine nucleobases by Cu, Ni, Ag and Au cluster modified InSe nanosheets: Applications to DNA sequencing.

Computational insights into B12N12 nanocage as a promising carrier for mesalazine delivery: a DFT study.

Engineering vacancy-rich van der Waals heterostructures in high-conductivity carbon networks for ultrastable sodium storage.

Boosting electrochemical coupling of N2 reduction and biomass oxidation via COF-derived N,P,S-multicoordinated porous carbon with Pt active centers.

Activating inert copper hydroxide by coordination effect of stoichiometric nitrate for efficient hydrogen evolution reaction.

C6F12O has been recognized as an environmentally friendly substitute applied in the fire protection, insulation equipment, and refrigeration industry. The stability and catalytic decomposition characteristics of C6F12O in the presence of metals are crucial for evaluating the applicability of such alternatives across different scenarios and recycling treatment. In this study, the adsorption and decomposition mechanisms of C6F12O on Cu (1 0 0), Cu (1 1 0), and Cu (1 1 1) surfaces have been investigated based on the density functional theory (DFT). The adsorption structures and energies of C6F12O and its key dissociation products are investigated to obtain the most stable adsorption configurations. Additionally, the projected density of states (PDOS) and electron density difference calculations are performed to explore the electronic properties of the adsorption systems. Four major dissociation reactions involving the C-C bond breakage of C6F12O that occurred on Cu surfaces are examined individually, with comparisons made to the corresponding homolytic reactions of free C6F12O. The results indicate that Cu surfaces exhibit a promising catalytic effect for C6F12O decomposition, which depends on both the kind of surfaces and the reaction pathway. Furthermore, most decomposition pathways of C6F12O on Cu surfaces are exothermic and C6F12O tends to decompose into C5F9O and CF3 under the Cu catalytic effect.

Surface-engineered CeO bond architectures maximizing atomic efficiency for superior oxygen reduction in magnesium-air battery systems.

New insights into axially asymmetric mechanism for enhanced anchoring and catalytic performance in lithium-sulfur batteries.

Engineering surface and subsurface oxygen vacancies of CexZr1-xO2 solid solution for enhanced total toluene oxidation.

Interlayer-engineered MXene Nanosheets confining CoGa-LDH enable ultrafast charge transfer kinetics for high-energy potassium-ion supercapacitors.