High-performance NiOOH/FeOOH electrode for OER catalysis

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The fast assessment of the global minimum adsorption energy (GMAE) between catalyst surfaces and adsorbates is crucial for large-scale catalyst screening. However, multiple adsorption sites and numerous possible adsorption configurations for each surface/a ...

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...

Molecular surface functionalization of metallic catalysts is emerging as an ever-developing approach to tuning their catalytic performance. Here, we report the synthesis of hybrid catalysts comprising copper nanocrystals (CuNCs) and an imidazolium ligand f ...

Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a ...

We have carried out a systematic investigation of the critical activation parameters (i.e., final temperature (673-1273 K), atmosphere (He vs. O-2/He), and final isothermal hold (1 min-15 h) on the generation of "alpha-sites", responsible for the direct N2 ...

Quantum state-resolved scattering experiments for methane molecules colliding with a catalytically active nickel surface are compared to scattering from a nickel surface passivated by a single layer of graphene. The vibrational state distribution of the sc ...

Hydrogen gas is a storable form of chemical energy that could complement intermittent renewable energy conversion. One of the main disadvantages of hydrogen gas arises from its low density, and therefore, efficient handling and storage methods are key fact ...

Mechanical stress combined with alloying as controlled by CO dissociation is investigated for the control of methanation activity. CO dissociation over strained Ni(211), Ni3Fe(211), and NiFe(112) is investigated. A continuous 0.62 eV range of CO reaction e ...

Energy demand and economic development are intrinsically linked. Earlier economic development came at the price of serious environmental pollution, posing a risk to life on earth. Thus, a transition from fossil to renewable energy is needed. Among the rene ...

Securing our energy future while minimizing the associated environmental impacts is a challenging endeavor and the fundamental aspect of sustainable development. The choice of energy resource and the reduction of greenhouse gas emissions, primarily carbon ...

Not just a solvent anymore: CO2 reduction under supercritical conditions was achieved in a biphasic water–supercritical CO2 system using an aqueous soluble catalyst (see picture). The introduction of such an interface provides a suitable reaction medium wh ...

This thesis deals with the supramolecular organization of chiral aminoacids and dipeptides on metal surfaces. The emergence of homochirality in biomolecular systems is one of the most intriguing open questions of Nature. The self-assembly and amplification ...

The chemical and electrochemical promotion of highly dispersed nanofilm Rh catalysts (dispersion: about 10 %, film thickness: 40 nm) has been investigated for the first time. To this end Rh metal was sputter-deposited, either on a purely ionic conductor (8 ...

High-performance NiOOH/FeOOH electrode for OER catalysis

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A multi-modal transformer for predicting global minimum adsorption energy

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Copper Nanocrystal Morphology Determines the Viability of Molecular Surface Functionalization in Tuning Electrocatalytic Behavior in CO2 Reduction

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

N2O Decomposition over Fe-ZSM-5: A Systematic Study in the Generation of Active Sites

State-to-state methane-surface scattering as a probe of catalytic activity

Homogeneous Catalysis for Sustainable Hydrogen Storage in Formic Acid and Alcohols

Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni3Fe(211), and NiFe(112)

Analysis and Removal of Product Gas Contaminants Present in Gasification Processes

Carbon dioxide for hydrogen storage via formic acid derivatives and methanol

Interfacial Photoreduction of Supercritical CO2 by an Aqueous Catalyst

Chiral recognition and supramolecular self-assembly of adsorbed amino acids and dipeptides at the submolecular level

Chemical and electrochemical promotion of supported rhodium catalyst