The double volcano type curve found for the dependence of catalytic reactivity on the position of cation in the third row of the periodic system is shown to relate to the distribution of electrons with high spin over the ligand field split atomic orbitals of the respective cations. This will ...
The surface reaction is assumed to require a single site. In spite of the apparent simplicity of the model, the analysis reveals a structure rich in dynamic behavior patterns. The strengths and weaknesses of the analytical methods are discussed in view of the results obtained.doi:10.1080/...
On the theory of collision desorption of molecules from solid surfacesAn experimental result, that the activation energy of the catalytic chemical reaction SO 2 + 1 2 O 2 鈫 SO 3 at a V 2O 5 surface depends on the gases used to dilute the reactants, led Baron, Manning and Johnstone...
Though Au‐based catalysts show the best catalytic activity and high rates of acetylene conversion, much work still needs to be done to reduce the cost before their large﹕cale applications. Here, a pure pyridine‐based organic polymer was successfully designed and assembled, which contains only ...
The authors study electron-doped cuprate superconductor Pr1−xLaCexCuO4-δusing ARPES and muon spin spectroscopy. They find thatTcis proportional to the quasiparticle weight of the hole pocket near the nodal points, which arises from Fermi-surface reconstruction associated with antiferromagnetic order....
The research on multi-component nanoaggregates is very active and spans many different fields. High-entropy alloy nanocrystals, consisting of nanometre-sized solid solutions of five or more elements, have attracted much attention due to their enhanced structural stability and catalytic activity1,2,3,...
Density functional theory [1] allows one to study the ground state properties of the many-body system in terms of the expectation value of the particle-density operator. In principle, it offers the possibility of finding the ground state energy Eg by minimizing the energy functional that depends...
Bowman, J. M.: Reduced dimensionality theory of quantum reactive scattering, J.Phys. Chem., 95 (1991), 4960–4968 CAS Google Scholar Daggett, V., Schröder, S. and Kollman, P.: Catalytic pathways of serine proteases: classical and quantum mechanical calculations, J. Am. Chem. Soc., ...
Adsorbate vibrational excitations are an important fingerprint of molecule/surface interactions, affecting temperature contributions to the free energy and impacting reaction rate and equilibrium constants. Furthermore, vibrational spectra aid in identif
In the formalism of “transition state theory” the transition state of an elementary reaction is that set of states (each characterized by its own geometry and energy) such that an assembly of atoms, when randomly placed there, would have an equal probability of forming the reactants or of...