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"Scene" from inside: The manifestation associated with Observer's space throughout high-level graphic cortex.
Investigating green and effective means for ammonia synthesis is an important but challenging task. Electrochemical ammonia synthesis (EAS) from an indirect route (N2 → NOx → NH3) provides a feasible alternative strategy. The key step in this route is the reduction of NOx to NH3 instead of N2, which requires the investigation of efficient catalysts with high selectivity of NH3. Herein, we initially demonstrate a highly efficient electrochemical reduction of NO2- to NH3 with nickel phosphide (Ni2P) as the catalyst. The system exhibits low onset potential (0.2 V vs. RHE) and high faradaic efficiency (>90%) for EAS. Experimental results and theoretical calculations reveal that the in situ generated hydrogen atoms on the surface of Ni2P greatly promote the reduction of NO2- to NH3.Surface wettability plays an important role in heterogeneous electrocatalysis. Here we report a facile laser ablation strategy to directly modify the wettability of the silver catalyst surface and investigate its effect on oxygen reduction reaction (ORR). A broad range tuning of 2e-/4e- ORR pathways was achieved, with hydrophilic silver surfaces (contact angle (θw) 31.1°± 0.6°) showing high activity and selectivity towards 4e- reduction of oxygen to water.We discuss the possibility of using mixed-valence (MV) dimers comprising paramagnetic metal ions as molecular cells for quantum cellular automata (QCA). Avacopan Thus, we propose to combine the underlying idea behind the functionality of QCA of using the charge distributions to encode binary information with the additional functional options provided by the spin degrees of freedom. The multifunctional ("smart") cell is supposed to consist of multielectron MV dn-dn+1-type (1 ≤ n ≤ 8) dimers of transition metal ions as building blocks for composing bi-dimeric square planar cells for QCA. The theoretical model of such a cell involves the double exchange (DE), Heisenberg-Dirac-Van Vleck (HDVV) exchange, Coulomb repulsion between the two excess electrons belonging to different dimeric half-cells and also the vibronic coupling. Consideration is focused on the topical case in which the difference in Coulomb energies of the two excess electrons occupying nearest neighboring and distant positions significantly exceeds both the electron transfer integral and the vibronic energy. In this case the ground spin-state of the isolated square cell is shown to be the result of competition of the second-order DE producing a ferromagnetic effect and the HDVV exchange that is assumed to be antiferromagnetic. In order to reveal the functionality of the magnetic cells, the cell-cell response function is studied within the developed model. The interaction of the working cell with the polarized driver-cell is shown to produce an antiferromagnetic effect tending to suppress the ferromagnetic second-order DE. As a result, under some conditions the electric field of the driver cell is shown to force the working cell to exhibit spin-switching from the state with maximum dimeric spin values to that having minimal spin values.The infection of coronavirus initiates with the binding between its spike protein receptor binding domain (RBD) and a human cellular receptor called angiotensin-converting enzyme 2 (ACE2). Here, we construct truncated ACE2 peptide-conjugated gold nanoparticles as antiviral scaffolds and study their binding with the SARS-CoV-2 RBD using dynamic light scattering (DLS). Systematic DLS analysis identifies the effective peptide-nanoparticle conjugation and its efficient, specific, and long-lasting multivalent binding towards the RBD with a binding affinity of 41 nM, indicating the potential of this antiviral platform to compete with natural ACE2-RBD interactions for viral blocking and showcasing an accessible approach to measure the binding constants and kinetics.We report a synthetic strategy to integrate discrete coordination cages into extended porous materials by decorating opposite charges on the singular cage, which offers multidirectional electrostatic forces among cages and leads to a porous supramolecular ionic solid. The resulting material is non-centrosymmetric and affords a piezoelectric coefficient of 8.19 pC N-1, higher than that of the wurtzite ZnO.Correction for 'Cesium and iodine release from fluoride-based molten salt reactor fuel' by O. Beneš et al., Phys. Chem. Chem. Phys., 2021, 23, 9512-9523, DOI 10.1039/D0CP05794K.Air-stable perylenediimide (PDI) and its derivatives, in particular the cyano-functionalized ones, have attracted great research attention for their potential use in flexible optoelectronics, organic field-effect-transistors (OFETs) as n-type transport materials and also as non-fullerene acceptors in organic photovoltaics (OPVs). Herein we provide a detailed theoretical study on the optical, electrochemical and charge-transport properties (electron and hole mobilities) in a few CN-substituted PDIs with varied number of -CN at different positions (both symmetric and asymmetric di- and tetra-CN derivatives) using density functional theory (DFT) and time-dependent DFT implementing optimally tuned screened range-separated hybrid (OT-SRSH) combining with kinetic rate theory. All cyano-PDIs studied here are energetically stable and form stable π-stacked structures similar to the pristine one, and also act as better electron acceptors. No significant changes in the PDI optical properties are found with the different ways of CN-functionalization, but, this strongly affects the π-stacked geometry, and thereby the electronic coupling, which greatly modulates the PDI intrinsic carrier mobility. Calculated room-temperature electron mobility for the pristine PDI is in excellent agreement with the reported OFET value (∼0.1 cm2 V-1 s-1). Interestingly, relatively large electronic couplings together with small reorganization energies of the symmetrically substituted tetra-CN PDI result in very large charge mobilities (0.4 cm2 V-1 s-1 for electrons and 5.6 cm2 V-1 s-1 for holes) among the systems studied. Therefore, this may serve as a potential ambipolar transport material and hence, naturally calls for experimental demonstration. This detailed and comprehensive study sheds light on the complex interplays between the -CN numbers and the positions for tailored optoelectronic and charge-transport in several functional PDIs, and also shows routes to molecularly design potential n-type materials.
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