Li Mengru

Ulm University | UULM · Institute of Theoretical Chemistry

The theoretical modeling of metal/water interfaces centers on an appropriate configuration of the electric double layer (EDL) under grand canonical conditions. In principle, ab initio molecular dynamics (AIMD) simulations would be the appropriate choice for treating the competing water-water and water-metal interactions and explicitly considering t...

Mixing dopants into oxide catalysts can improve the catalytic activity, as shown in the dramatic boost of the NH3 selective catalytic reduction (SCR) activity on vanadia catalysts upon doping by tungsten. Thus, the design and optimization of oxide catalysts require a precise understanding of the role of dopants and their influence on catalytic reac...

The influence of electrolyte ions on the catalytic activity of electrode/electrolyte interfaces is a controversial topic for many electrocatalytic reactions. Herein, we focus on an effect that is usually neglected, namely, how the local reaction conditions are shaped by nonspecifically adsorbed cations. We scrutinize the oxygen evolution reaction (...

Discrimination between electronic and structural effects in metal-support interactions (MSIs) is often hampered by contributions from either one. We report results of a combined experimental/theoretical study that directly demonstrate the action of electronic MSIs, while structural modifications like a partial overgrowth of metal nanoparticles by a...

Tungsten-doped vanadia-based catalysts supported on anatase TiO2 are used to reduce hazardous NO emissions through the selective catalytic reduction of ammonia, but their exact atomistic structure is still largely unknown. In this computational study, the atomistic structure of mixed tungsta–vanadia monolayers on a TiO2 support under typical operat...

Tungsten-doped vanadia-based catalysts supported on anatase TiO₂ are used to reduce hazardous NO emissions through the selective catalytic reduction of ammonia, but their exact atomistic structure is still largely unknown. In this computational study, the atomistic structure of mixed tungsta-vanadia monolayers on TiO₂ support...

We have performed density functional theory calculations to explore the possibility to overcome the linear scaling relations in the oxygen reduction reaction (ORR) using local inhomogeneities on Pt-based surface alloys, supported Pt monolayers, and Pt islands. We demonstrate that invoking inequivalent neighboring reaction sites allows overcoming th...

In the present work, density functional theory calculations are performed to study reaction mechanisms of ethanol steam reforming reactions on Co/CeO2-x model. Adsorption situations and reaction cycles for ethanol steam reforming reactions on Co/CeO2-x were clarified. Ethanol will convert into CH3CO species through dehydrogenation steps on Cox+ sit...

It is well known that Co catalysts are efficient for ethanol steam reforming (ESR) reactions, but whether the active site is Co⁰, Co²⁺, or Co⁰–Co²⁺ is still debated. In the present work, density functional theory calculations are performed to study the reaction mechanisms of ESR over Co⁰, Co²⁺, and Co⁰–Co²⁺ sites. The mechanism of ESR on Co⁰ sites...

Mo/ZSM-5 catalyzed methane conversion into aromatic hydrocarbons is an important reaction to produce ethylene and benzene, but the detailed reaction mechanism has not been investigated due to its very complex....

Steam-methane reforming is a measure for natural gas averting to syngas, and the additive as K could affect the activity of steam-methane reforming on Ni catalyst supported by Al2O3. In addition, K could release carbon deposition. In the present work, the density functional theory calculations were performed to study the reaction mechanisms and cat...

C–C and C–O bond scission are important reactions that have been extensively studied experimentally; however, the decomposition mechanism for long-chain alkanols is still not clear. In the present study, density functional theory calculations were performed to study the reaction mechanisms of C–O and C–C cleavage in 1-hexadecanol on Pt and Ru. The...

Single-crystalline Pd nanocrystals enclosed by {111} or {100} facets with controllable sizes were synthesized and originally employed as catalysts in the aerobic oxidation of 5-hydroxymethyl-2-furfural (HMF). The experimental results indicated that the particle size and exposed facet of Pd nanocrystals could obviously influence their catalytic perf...

In the present work, the Micro-kinetic model analysis is performed to study the reaction mechanisms and catalytic activity of ethanol reactions over Co0, Co2+, and Co3+ sites. On Co0 site, the form of CH3CHO, C-C cleavage in CH3CO and desorption of CO dominate the rate of CO. Desorption of CH3CHO and the C-C cleavage in CH3CO species have the main...

The reaction mechanism, reactivity and selectivity of the Au(I)-catalyzed intramolecular (4 + 3) cycloaddition of trienyne have been studied by density functional theory (DFT) calculations. The reaction mechanism includes the following: the Au(I) species coordinating to the carbon–carbon triple bond of trienyne, the cyclization to form the five-mem...

In the present work, the density functional theory calculations and Micro-kinetic model analysis are performed to study the reaction mechanisms and catalytic activity of ethanol reactions over Co0, Co2+, and Co3+ sites. Adsorption situations and the reaction cycles for ethanol reaction on cobalt catalysts were clarified. The mechanisms include the...

The selective scission of chemical bonds is always of great significance in organic chemistry. The cleavage of strong carbon-carbon σ bonds in the unstrained systems remains challenging. Here, we report the selective hydrogenolysis of carbon-carbon σ bonds in primary aliphatic alcohols catalyzed by supported metals under relatively mild conditions....