Themed collection In memory of Petr Nachtigall
A themed collection in memory of Petr Nachtigall
Professor RNDr. Petr Nachtigall, PhD passed away on 28 December 2022. He was an internationally recognized expert in computational materials science; working at Charles University in the Department of Physical and Macromolecular Chemistry. We honor his memory.
New catalytic materials for energy and chemistry in transition
Guest editors Jiří Čejka, Petr Nachtigall and Gabriele Centi introduce the New catalytic materials for an energy and chemistry transition themed issue of Chemical Society Reviews.
Layered inorganic solids
Welcome to this themed issue of Dalton Transactions entitled “Layered Inorganic Solids”.
Themed Issue on characterization of adsorbed species
Themed Issue on characterization of adsorbed species reports on the current state of the art in the field and it discusses the challenges ahead.
Towards operando computational modeling in heterogeneous catalysis
An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade.
The ADOR mechanism for the synthesis of new zeolites
The ADOR method enables the synthesis of novel zeolitic structures via exploiting structural weakness present in some zeolites.
Pressure-induced chemistry for the 2D to 3D transformation of zeolites
ADOR, an unconventional synthesis strategy based on a four-step mechanism: assembly, disassembly, organization, and reassembly, has opened new possibilities in zeolite chemistry.
Control of CO2
adsorption heats by the Al distribution in FER zeolites
Controlled synthesis conditions and template provide zeolite FER with homogeneous distribution of Al in the framework; a new zeolite adsorbent exhibiting constant heat of CO2 adsorption.
The vibrational dynamics of carbon monoxide in a confined space—CO in
Detailed analysis shows that the vibrational dynamics of CO adsorbed on zeolites is affected by both, the effect from top and the effect from bottom.
The effect of water on the validity of Löwenstein's rule
Löwenstein's rule is explained in terms of the level of solvating water inside zeolite pores, along with the formation of Brønsted acidic water clusters derived from framework sites.
Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling
Surface engineering induces intrinsic valley polarizations with diverse magnetic structures in 2D MXenes.
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
Doping isolated one-dimensional antiferromagnetic semiconductor VS4 nanowires with carriers induces half-metallicity.
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
Control of spintronic and electronic properties of vanadium carbide i-MXenes via surface functionalization.
Magneto-structural correlations of novel kagomé-type metal organic frameworks
Here, we report the in situ formation of two novel metal organic frameworks based on copper and cobalt using tetrazole-5-carboxylate ethyl ester as the ligand synthesized by a hydrothermal route.
Theoretical investigation of CO catalytic oxidation by a Fe–PtSe2 monolayer
Theoretical prediction of efficient catalytic CO oxidation over a Fe–PtSe2 monolayer.
Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer
We report NiCl3 monolayer as a novel near-room-temperature Chern insulator and Dirac spin-gapless semiconductor, rendering NiCl3 with great potential for spintronic application.
New two-dimensional Mn-based MXenes with room-temperature ferromagnetism and half-metallicity
Magnetic properties of Mn2CT2 (T = F, Cl, OH, O, and H) MXenes are reported based on a computational investigation.
Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P
The disordered intermediate, IPC-1P, formed from the ADORable zeolite UTL has been structurally confirmed using the pair distribution function (PDF) technique.
High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes
Searching for two-dimensional (2D) materials with room-temperature magnetic order and high spin-polarization is essential for the development of next-generation nanospintronic devices.
The effect of the zeolite pore size on the Lewis acid strength of extra-framework cations
The Lewis acid strength of Li+ sites in Li-exchanged zeolites depends on the diameter of the pores.
The surface stability and equilibrium crystal morphology of Ni2P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach
Knowledge of the equilibrium crystal shape and structure of the exposed surfaces of nickel phosphide (Ni2P) nanostructures is essential for understanding and control of their catalytic performance.
Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers
Monolayer vanadium trihalides show stable 2D intrinsic ferromagnetism, half-metallicity and Dirac point.
Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation
By combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated.
Measuring the Brønsted acid strength of zeolites – does it correlate with the O–H frequency shift probed by a weak base?
ΔνOH (see the figure) can be a misleading indicator of zeolite Brønsted acidity, as shown by VTIR spectroscopy and calorimetry.
Comparison of the catalytic activity of MOFs and
zeolites in Knoevenagel condensation
MOFs appear as highly active and selective catalysts for the Knoevenagel condensation under mild conditions when compared with zeolites.
quinolines via Friedländer reaction catalyzed by CuBTC metal–organic-framework
Combined experimental and theoretical investigation of a Friedländer reaction between 2-aminoarylketones and carbonyl compounds evidenced high performance of CuBTC affording quinolines.
DFT/CC investigation of physical adsorption on a
graphite (0001) surface
The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H2, H2O, N2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory.
Experimental and theoretical determination of adsorption heats of CO2 over
alkali metal exchanged ferrierites with different Si/ Al ratio
Large differences in isosteric heats of CO2 on alkaline–metal cation exchanged FER observed experimentally were explained based on DFT/CC calculations that account for the dispersion interaction between CO2 and zeolite.
Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process
An O-down dinitrosyl complex, Cu(N2O2-κ2O,O′), formed in Cu-FER is proposed to be a key intermediate in the deNOx process.
On the site-specificity of polycarbonyl complexes in Cu/
zeolites: combined experimental and DFT study
Site-specific Cu+ coordination changes and changes in CO stretching vibrations were investigated for Cu-FER zeolite.
Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study
About this collection
Professor Petr Nachtigall was an internationally recognized expert in computational physical and materials science. Following the sad news of his passing, his colleagues and friends have curated a collection of content published across RSC journals to celebrate his research and life.