Publications & Research Highlights

Promoter effect Fischer-Tropsch

Promoters in Fischer-Tropsch catalysis

The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...

pEDA-NOCV: pi back donation

Periodic energy decomposition analysis

A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...

efficiency of Ru dyes for DSSC

Efficiency of Ru dyes in DSSCs

The performance of seven ruthenium dyes in DSSC devices was predicted employing a molecular model were the dye is linked to two Ti(OH)3 units. The theoretical efficiency of the dyes is determined by three factors: 1) the amount of...

analyzing subsituent effects

Analyzing substituent effects

Substitutent effects on aromatic systems are often taught in first year organic chemistry classes from a qualitative standpoint employing resonance structures. A recent paper gives much deeper, quantitative insights in the inner workings of these substituent effects. Appropriately, it made...

Hydrogen embrittlement of steels: a ReaxFF study

Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...

DSSC: dye aggregation

Dyes on TiO2: ReaxFF + TDDFT study

Reactive Molecular Dynamics simulations with ReaxFF have been used successfully in combination with Time-Dependent Density Functional Theory (TDDFT) calculations to disclose structural features, aggregation characteristics, dynamics and spectroscopic properties of an organic dye adsorbed on a...

Surface activation of MAO

In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...

H2 production by PAH gasification

The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating...

Diode made from 2D PbS2 only

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

Charge transfer: model-independent quantification

Charge transfer processes are ubiquitous in all areas of chemistry, and as such have been studied routinely by computational chemists. However, these calculations depend on the ill-defined concept of atomic charges. Charges based on Mulliken...