Physical chemistry of the energy transition
This themed collection includes a collection of articles from the Bunsen-Tagung 2023 on “Physical Chemistry of the Energy Transition”.
Perspective
Vibrational energy transfer in collisions of molecules with metal surfaces
A systematic perspective of the progress in observations and theory of electronically nonadiabatic vibrational energy transfer during molecule–metal surface collisions.
Paper
Combining low-cost electronic structure theory and low-cost parallel computing architecture
The computational efficiency of low-cost 3c electronic structure methods can be further improved by leveraging low-priced heterogenous computing architectures.
Paper
Exploring the oxidation behavior of undiluted and diluted iron particles for energy storage: Mössbauer spectroscopic analysis and kinetic modeling
Measuring the composition at different stages of oxidation enables extracting the kinetics and highlighting differences and similarities of iron particles to bulk material.
Paper
Colloidal 2D Mo1−xWxS2 nanosheets: an atomic- to ensemble-level spectroscopic study
Colloidal 2D Mo1−xWxS2 nanosheets are characterized spectroscopically from the atomic- to the ensemble-level. Band gap tuning and spin–orbit coupling-related exciton splitting them viable as application-taylored colloidal transition metal dichalcogenides.
Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations
By operando high-resolution transmission electron microscopy, we show that slow secondary electrons from the specimen can demetallate metalloporphyrins. This general approach allows study of the dynamics of various single metal atoms and metal clusters.
Paper
Anti-Arrhenius passage of gaseous molecules through nanoporous two-dimensional membranes
Temperature variations reveal a gating effect on molecular permeation across two-dimensional membranes. The reason appears to be adsorption–desorption equilibria on the membrane surface.
Refining the mechanism of CO2 and H2 activation over gold-ceria catalysts by IR modulation excitation spectroscopy
A knowledge-based design of catalytic materials for CO2 hydrogenation requires a detailed mechanistic understanding as accessible by the application of advanced spectroscopic methods such as IR modulation excitation spectroscopy.
Paper
Exciton dynamics from the mapping approach to surface hopping: comparison with Förster and Redfield theories
The mapping approach to surface hopping captures the Förster and Redfield limits of excitation energy transfer, and everything in between.
Paper
Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations
The relativistic spin–orbit contributions to 13C and 1H NMR chemical shifts in the vicinity of heavy atoms are computed using a novel Δ-machine learning approach at virtually no extra computational cost.
Paper
A model study of ceria–Pt electrocatalysts: stability, redox properties and hydrogen intercalation
The surface phase of Pt-supported ceria nanoparticles can be controlled by electrochemical potential and by nanoparticle size. Pt-supported ceria nanoparticles accommodate H at the Pt/ceria interface and suppress the hydrogen evolution reaction on Pt(111).
Paper
Unravelling the interfacial water structure at the photocatalyst strontium titanate by sum frequency generation spectroscopy
Unravelling the water structure at the interface between the photocatalyst strontium titanate and water by sum frequency generation spectroscopy.
In situ scanning tunneling microscopy studies of carbonate-induced restructuring of Ag-decorated Cu(100) electrodes
AgCu bimetallic model catalysts were prepared by electrodeposition of Ag submonolayers on Cu(100) in sulphuric acid and studied by in situ STM. Electrolyte exchange to bicarbonate solution results in a carbonate-induced Ag island restructuring.
About this collection
Recognising that physical chemistry stands at the centre of efforts to obtain a deeper understanding of materials and molecular processes involved in energy transformation that hold the keys to future technology innovation and development, the DBG and the organizing committee of this year’s Bunsen-Tagung are pleased to showcase contributions describing recent research in physical chemistry either to the main topic of energy transformations or to the general topics of Physical Chemistry.
This themed collection is Guest Edited by Timo Jacob (Ulm University), Swetlana Schauermann (Kiel University), Robert Schlögl (Fritz Haber Institute of the Max Planck Society), and Alec Wodtke (Georg-August University & Department of Dynamics at Surfaces, Max-Planck-Institute for Multidisciplinary Sciences).