Oxygen vacancy formation in CeO2 and Ce1−xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation
Ceria (CeO2) and Ce1−xZrxO2 solid solutions possess a wide range of applications owing to their excellent oxygen storage capacity (OSC), in which 4f electron localization, electrostatic potential and structural relaxation play key roles in determining the oxygen vacancy formation.
Modeling thermoelectric transport in organic materials
Theories and computational schemes have been developed to predict the thermoelectric figure of merit of organic materials at the first-principles level.
A new insight into the initial step in the Fischer–Tropsch synthesis: CO dissociation on Ru surfaces
This work emphasizes a dynamic picture of the reaction mechanisms. Different mechanisms can work together as different active sites will co-exist on a real catalyst surface, and the reaction preferences can vary as the adsorbate compositions on surface are varying during the course of the reactions.
Adsorption and electron injection of the N3 metal–organic dye on the TiO2 rutile (110) surface
We study theoretically the relationship between adsorption geometry and electron injection properties of the metal–organic dye N3 on the TiO2 rutile (110) surface – an important system for dye-sensitised solar cells. We investigate over 20 adsorption geometries and find that many of them have similar adsorption energies and fast electron injection times.
A DFT study of methanol dehydrogenation on the PdIn(110) surface
CO production from methanol decomposition is not favorable on the PdIn surface.
How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)
We examine the dissociation of O2 on Pt(111) and show that all pathways starting from a top-fcc-bridge site give the smallest barriers for O2 dissociation.
The effect of CNTs on structures and catalytic properties of AuPd clusters for H2O2 synthesis
The origin of the enhanced role of carbon supports in H2O2 synthesis over supported AuPd catalysts was investigated by means of density functional theory calculations.
A computational investigation of ring-shift isomerization of sym-octahydrophenanthrene to sym-octahydroanthracene catalyzed by acidic zeolites
ONIOM and DFT show how acidic zeolites can selectively promote ring-shift isomerization of sym-octahydrophenanthrene to sym-octahydroanthracene via a five-membered ring pathway.
Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study
CaO sorbent particles expanded during CO2 adsorption while they were ‘fused’ to form larger particles with a perfect lattice structure in the absence of CO2.
Hydrogen interaction with the anatase TiO2(101) surface
DFT calculations predict recombinative H2 desorption from the anatase TiO2(101) surface to be energetically favorable while diffusion of H into the subsurface is kinetically favored.
Density functional study of water-gas shift reaction on M3O3x/Cu(111)
The Mg3O3 cluster promotes the water-gas shift reaction on Cu(111).
DFT study of coverage-depended adsorption of NH3 on TiO2-B (100) surface
The average molecular adsorption energy on TiO2-B (100) surface shows a linear dependence on the coverage of y = 111.00 − 36.29x on TiO2-B (100) surface.
Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods
Molecular level understanding of acid-catalysed conversion of sugar molecules to platform chemicals such as hydroxy-methyl furfural (HMF), furfuryl alcohol (FAL), and levulinic acid (LA) is essential for efficient biomass conversion.
Searching for active binary rutile oxide catalyst for water splitting from first principles
A theoretical framework is proposed to search for active water splitting electrocatalysts. Among several oxides investigated, the Ru–Co mixed oxide is suggested to be a potential material for achieving high activity.
The conversion of CO2 and CH4 to acetic acid over the Au-exchanged ZSM-5 catalyst : a density functional theory study
Density functional theory (M06-L) calculations reveal the chemical reactivity of the Au(I)-ZSM-5 zeolite in the formation of acetic acid from CO2 and CH4.
Experimental and DFT study of thiol -stabilized Pt/CNTs catalysts
The intrinsic reason of thiol-stabilized Pt/CNTs catalysts is explored by DFT.
A DFT+U study of the lattice oxygen reactivity toward direct CO oxidation on the CeO2(111) and (110) surfaces
Rare earth species can act as a ‘chemical lever’ turning tiny structural change of the substrate into drastic electron transfer and accomplishment of reactions.
Saturation properties of a supercritical gas sorbed in nanoporous materials
The physical limits of the hydrogen adsorbed phase in nanoporous materials are investigated using a novel experimental approach.
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
The vacancy in graphene stabilizes the Pt catalyst and facilitates the CO oxidation reaction on Pt/single vacancy-graphene via the Langmuir–Hinshelwood mechanism.
Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane
Graphene oxides containing various oxygen-containing groups may afford high catalytic activity for the oxidative dehydrogenation of propane to propene.
The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology
Surface nitrogen vacancies in single-atom platinized titanium nitride (Pt/TiN) offer an alternative way to design cost-effective and durable Pt-based nanocatalysts for low-temperature PEMFC applications.
Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study
The carbon covering breaks the HB network of water, so as to increase the water diffusion.
About this collection
A collection of articles on the theme of computational catalysis and materials for energy production, storage and utilization, guest edited by Jian-guo Wang (Zhejiang University of Technology), Ping Liu (Brookhaven National Laboratory) and Qingfeng Ge (Southern Illinois University).