Publications in V-Sustain

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2018
23 JUL

OH formation and H2 adsorption at the liquid water–Pt(111) interface

The liquid water–Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics of catalytic reactions...

19 JUN

Pathways to electrochemical solar-hydrogen technologies

Solar-powered electrochemical production of hydrogen through water electrolysis is an active and important research endeavor. However, technologies and roadmaps for implementation...

18 JUN

Rich Ground-State Chemical Ordering in Nanoparticles. Exact Solution of a Model...

We show that nanoparticles can have very rich ground-state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral...

18 JUN

Recent advances in bimetallic electrocatalysts for oxygen reduction. design principles...

The electrocatalytic oxygen reduction reaction (ORR) is of fundamental importance for sustainable energy conversion. Model studies are essential to elucidate the design...

13 JUN

Engineering Ni–Mo–S Nanoparticles for Hydrodesulfurization

Nanoparticle engineering for catalytic applications requires both a synthesis technique for the production of well-defined nanoparticles and measurements of their catalytic...

06 JUN

Machine learning-based screening of complex molecules for polymer solar cells

Polymer solar cells admit numerous potential advantages including low energy payback time and scalable high-speed manufacturing, but the power conversion efficiency is...

01 JUN

Selective CO Methanation on Highly Active Ru-TiO2 Catalysts Identifying the Physical...

Ru/TiO2 catalysts are highly active and selective in the selective methanation of CO in the presence of large amounts of CO2 but suffer from a considerable deactivation...

10 MAY

Carbon catalysts for electrochemical hydrogen peroxide production in acidic media

Hydrogen peroxide is a commodity chemical, as it is an environmentally friendly oxidant. The electrochemical production of H2O2 from oxygen and water by the reduction of...

04 MAY

Toward the Decentralized Electrochemical Production of H2O2. A Focus on the Catalysis

H2O2 is a valuable, environmentally friendly oxidizing agent with a wide range of uses from the provision of clean water to the synthesis of valuable chemicals. The on...

04 MAY

Computational Design of Active Site Structures with Improved Transition-State...

The Haber–Bosch process for the reduction of atmospheric nitrogen to ammonia is one of the most optimized heterogeneous catalytic reactions, but there are aspects of the...

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