Modeling of surface intermediates under forced periodic conditions applied to CO2 methanation
Publications associées (34)
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
An extended reduced order model is presented and applied to analyze global and regional oscillations in BWRs. Stability and semianalytical bifurcation analyses are performed using this model in conjunction with the bifurcation code BIFDD to determine the s ...
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...
We characterize the superionic phase transition and the lattice and electronic structures of the archetypal type-I superionic conductor alpha-AgI using extensive first-principles molecular dynamics calculations. We find that superionicity is signaled by a ...
A review on isolated cationic and neutral homoat. heavier group 15 cages and clusters, charged or non-charged assemblies of two or more elemental atoms E (E = P, As, Sb, Bi) without stabilizing (bulky) ligands. It focuses on the recent developments in the ...
Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term na ...
Recently we reported on the synthesis and characterization of a series of very weakly coordinating anions (WCA's) of type Al(OR)4- (R=poly or perfluorinated aliph. alkoxide). These anions produce "Pseudo Gas Phase Conditions" in the solid state that allo ...
Dynamic manipulation of an active object is introduced as a general model of hopping and juggling tasks. In this setting, juggling and hopping are two extreme cases of this general model. Behavioral resemblance of these two tasks is afterwards extended to ...
Prepn. of the title compd. (I) from starting materials CI4 and AgAl{OC(CF3)3}4 was performed with the complete exclusion of light and with carefully purified diiodine-free CI4, since CI4 decomps. within minutes in soln. in light with formation of I2 ...
The deprotonation energies of benzene, chlorobenzene, all di-, tri-, tetrachlorobenzenes, and pentachlorobenzene have been detd. in the gas phase using a Fourier transform ion cyclotron resonance mass spectrometer. The values measured differ only slightly, ...
V substituted phosphomolybdic acids could hydroxylate benzene with nearly 100% selectivity at appreciable conversion levels in the presence of oxidizing agents like H2O2 and AcOOH. There appears to be a correlation, for the liq. phase, between phenol yield ...