Themed collection Computational Modelling as a Tool in Catalytic Science

This themed collection includes a collection of articles on computational modelling in catalytic science.

We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.

The QM/MM simulation method is applied to a range processes and systems relevant to heterogeneous catalysis, where an interplay of an extensive environment and local reactive interactions drives a process of interest through a funnel on a complex energy landscape.

Pd(II)Cl₂ catalysts favor the regioselective C8–H activation of quinoline N-oxides owing to the higher stability of the σ-complex, in contrast to Pd(II) acetate which favors C2–H activation.

Density functional theory calculations of the CO₂ reduction on Cu–Sn clusters, isolated or supported on graphene and γ-Al₂O₃, show Cu₂Sn₂ on graphene to suppress the hydrogen evolution reaction and be highly selective towards the synthesis of formic acid.

Based on first-principles calculations, we designed a highly effective SiM@C₃N₄ catalyst as the low-cost candidate for electrocatalytic ammonia synthesis.

The minimum size of a model system to study the peptide bond rupture mechanism in KLK5 is determined using three sequential scale models.

The catalytic hydrodeoxygenation of guaiacol compounds over the Cu (111) surface was calculated to unravel the process of bio-oil upgrading.

Identifying the adsorption sites for Pd on the surfaces of α-SiO₂.

Benchmarking the performance of an exact, massively parallel kinetic Monte Carlo implementation, towards efficient large-scale simulations of complex catalytic materials.

This first-principles study predicts Pt₃₈ nanoparticles as a promising catalyst for ethanol reactions.

Photocatalytic activity of titania is investigated during phenol degradation in standard water and brines. We demonstrate how solubilised chlorides can affect the hydroxyl radical formation and the photodegradation properties of titania.

Carbon dioxide (CO₂) hydrogenation is an energetic process which could be made more efficient through the use of effective catalysts, e.g. transition metal carbides, such as niobium carbide.

Reactivity and selectivity of stoichiometric low-index Miller surfaces of rutile TiO₂ are mapped, and the proton-coupled electron transfer mechanism of oxygen evolution is evaluated for product selectivity on each surface.

Electric fields can be used to tune the nucleophilicity and electrophilicity of N-heterocyclic carbenes and enhance their catalytic activity.

Computational studies show that the isonitrile synthesizing enzyme ScoE can catalyse the conversion of γ-Gly substituents in substrates to isonitrile. This enables efficient isonitrile substitution into target molecules such as axisonitrile-1.

Atomistic calculations reveal the steps controlling the early stages of graphene growth on alumina, including the activation of CH₄ and the formation of the reactive CH₂* intermediate that couple to form linear C_nH_2n* (n = 2–6) and cyclic C₆ species.

Fe-catalyzed C–H bond activation proceeds through a multi-state quintet–triplet–singlet mechanism mediated by large spin–orbit couplings (SOC). This mechanism is more favorable than the single-state quintet and two-state singlet–quintet mechanisms.

NMR ³¹P chemical shift can be used to define a scale of Lewis acidity of oxide surfaces.

The simulated H₂ GIFMD from KCl(001) shows a strong molecular alignment dependence, revealing a puzzling stereodynamics effect in experiments.

We present a transferable model for predicting adsorption energies to metals, based on easily computed properties of substrates and adsorbates.

Insights of the CO₂ activation and dissociation on MoC_y clusters and nanoparticles are gained by first-principles calculations as a function of size and composition.