Wurtzite CuGaS2 with an In-Situ-Formed CuO Layer Photocatalyzes CO2 Conversion to Ethylene with High Selectivity

We present surface reconstruction-induced C−C coupling whereby CO₂ is converted into ethylene. The wurtzite phase of CuGaS_2. undergoes in situ surface reconstruction, leading to the formation of a thin CuO layer over the pristine catalyst, which facilitates selective conversion of CO₂ to ethylene (C₂H₄). Upon illumination, the catalyst efficiently converts CO₂ to C₂H₄ with 75.1 % selectivity (92.7 % selectivity in terms of R_electron) and a 20.6 μmol g⁻¹ h⁻¹ evolution rate. Subsequent spectroscopic and microscopic studies supported by theoretical analysis revealed operando-generated Cu²⁺, with the assistance of existing Cu⁺, functioning as an anchor for the generated *CO and thereby facilitating C−C coupling. This study demonstrates strain-induced in situ surface reconstruction leading to heterojunction formation, which finetunes the oxidation state of Cu and modulates the CO₂ reduction reaction pathway to selective formation of ethylene.     

Simplified,interpretable graph convolutional neural networks for small molecule activity prediction

Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first...     

Flow of non-Newtonian fluid contained in a fixed circular cylinder due to the longitudinal oscillation of a concentric circular cylinder

Summary The flow of a Reiner-Rivlin fluid between two coaxial porous circular cylinders has been studied. The inner cylinder performs a steady oscillation while the outer one is fixed.The exact solution of this problem has been obtained and approximate solutions for the two extreme cases, very small and very high frequencies, have been derived.     

Natures of Statefinder Parameters and Om Diagnostic for Cardassian Universe in Ho?ava-Lifshitz Gravity

In this work, we have considered Cardassian Universe in Ho?ava-Lifshitz gravity. Four types of Cardassian Universe models i.e., polytropic/power law, modified polytropic, exponential and modified exponential models have been considered for accelerating models. The natures of statefinder parameters, deceleration parameter, Om diagnostic and EoS parameters have been investigated for all types of Cardassian models in Ho?ava-Lifshitz gravity.     

Dynamics of Logamediate and Intermediate Scenarios in the Dark Energy Filled Universe

We have considered a model of two component mixture i.e., mixture of Chaplygin gas and barotropic fluid with tachyonic field. In the case, when they have no interaction then both of them retain their own properties. Let us consider an energy flow between barotropic and tachyonic fluids. In both the cases we find the exact solutions for the tachyonic field and the tachyonic potential and show that the tachyonic potential follows the asymptotic behavior. We have considered an interaction between these two fluids by introducing a coupling term. Finally, we have considered a model of three component mixture i.e., mixture of tachyonic field, Chaplygin gas and barotropic fluid with or without interaction. The coupling functions decays with time indicating a strong energy flow at the initial period and weak stable interaction at later stage. To keep the observational support of recent acceleration we have considered two particular forms (i) Logamediate Scenario and (ii) Intermediate Scenario, of evolution of the Universe. We have examined the natures of the recent developed statefinder parameters and slow-roll parameters in both scenarios with and without interactions in whole evolution of the universe.     

Photodissociation Dynamics of Benzaldehyde (C6H5CHO) at 266, 248, and 193 nm

The photodissociation of gaseous benzaldehyde (C₆H₅CHO) at 193, 248, and 266 nm using multimass ion imaging and step‐scan time‐resolved Fourier‐transform infrared emission techniques is investigated. We also characterize the potential energies with the CCSD(T)/6‐311+G(3df,2p) method and predict the branching ratios for various channels of dissociation. Upon photolysis at 248 and 266 nm, two major channels for formation of HCO and CO, with relative branching of 0.37:0.63 and 0.20:0.80, respectively, are observed. The C₆H₅+HCO channel has two components with large and small recoil velocities; the rapid component with average translational energy of approximately 25 kJ mol^?1 dominates. The C₆H₆+CO channel has a similar distribution of translational energy for these two components. IR emission from internally excited C₆H₅CHO, ν₃ (v=1) of HCO, and levels v≤2, J≤43 of CO are observed; the latter has an average rotational energy of approximately 13 kJ mol^?1 and vibrational energy of approximately 6 kJ mol^?1. Upon photolysis at 193 nm, similar distributions of energy are observed, except that the C₆H₅+HCO channel becomes the only major channel with a branching ratio of 0.82±0.10 and an increased proportion of the slow component; IR emission from levels ν₁ (v=1) and ν₃ (v=1 and 2) of HCO and v≤2, J≤43 of CO are observed; the latter has an average energy similar to that observed in photolysis at 248 nm. The observed product yields at different dissociation energies are compared to statistical‐theory predicted results based on the computed singlet and triplet potential‐energy surfaces.     

On the formation of shock and soliton in a dense quantum dusty plasma with cylindrical geometry

Excitation of nonlinear waves in a quantum dusty plasma with various effects is analyzed when the geometry is cylindrical.This introduces the effect of finite boundary conditions on the solitary waves so generated. it is observed that the nonlinear equation deduced is cylindrical KP–Burger type leading to the generation of Shock Wave. Different situations which arises in various parameter regions are considered separately and the form of the nonlinear excitations are obtained explicitly.     

Bestimmung der Halogene

Ohne Zusammenfassung     

In situ generation of palladium oxide nano-crystals

Synthesis of metal–organic framework (MOF) based on tetra-pyridyl porphyrin and palladium (II) salt resulted in the formation of palladium oxide nano-crystals. The palladium oxide nano-crystals were characterized by PXRD, TEM, HRTEM, ED, UV–Vis spectroscopy, DLS, SEM and AFM. A plausible mechanism for the in situ generation of nano-crystals has been proposed.