Anomalies in non-stoichiometric uranium dioxide induced by pseudo-phase transition of point defects

A uniform distribution of point defects in an otherwise perfect crystallographic structure usually describes a unique pseudo phase of that state of a non-stoichiometric material. With off-stoichiometric uranium dioxide as a prototype, we show that analogous to a conventional phase transition, these pseudo phases also will transform from one state into another via changing the predominant defect species when external conditions of pressure, temperature, or chemical composition are varied. This exotic transition is numerically observed along shock Hugoniots and isothermal compression curves in UO2 with first-principles calculations. At low temperatures, it leads to anomalies (or quasi-discontinuities) in thermodynamic properties and electronic structures. In particular, the anomaly is pronounced in both shock temperature and the specific heat at constant pressure. With increasing of the temperature, however, it transforms gradually to a smooth cross-over, and becomes less discernible. The underlying physical mechanism and characteristics of this type of transition are encoded in the Gibbs free energy, and are elucidated clearly by analyzing the correlation with the variation of defect populations as a function of pressure and temperature. The opportunities and challenges for a possible experimental observation of this phase change are also discussed.Comment: 11 pages, 5 figure

Structure prediction of crystals, surfaces and nanoparticles

We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue 'Dynamic in situ microscopy relating structure and function'

Silica grain catalysis of methanol formation

The specific catalytic effect of a silica grain on the formation of methanol via the sequential addition of H atoms to CO adsorbed on the surface is investigated. A negatively charged defect on a siliceous edingtonite surface is found to reduce the gas phase barriers for the H + COads and H + H2C=O-ads reactions by 770 and 399 K, respectively, when compared to the same reactions in the gas phase. The catalytic effect of negatively charged surface sites could also be applicable to the hydrogenation of other adsorbed unsaturated species. However, the activation energies on the surface defect are still too large (1150 and 2230 K) for CH3OH to form efficiently at 10-20 K in the interstellar medium via a classical mechanism. It is therefore suggested that quantum mechanical tunnelling through the activation barrier is required for these hydrogen addition reactions to proceed at such temperatures. The calculations show that because the adsorption energies of CO and H2C=O on the negatively charged defect are substantial, CH3OH may form efficiently during the warm-up period in star-forming regions

A computational investigation of the adsorption of small copper clusters on the CeO_{2}(110) surface

We report a detailed density functional theory (DFT) study of the geometrical and electronic properties, and the growth mechanism of a Cu_{n} (n = 1–4) cluster on a stoichiometric, and especially on a defective CeO_{2} (110) surface with one surface oxygen vacancy, without using pre-assumed gas-phase Cun cluster shapes. This gives new and valuable theoretical insight into experimental work regarding debatable active sites of promising CuO_{x}/Ceo_{2} - nanorod catalysts in many reactions. We demonstrate that CeO_{2}(110) is highly reducible upon Cun adsorption, with electron transfer from Cu_{n} clusters, and that a Cu_{n} cluster grows along the long bridge sites until Cu_{3}, so that each Cu atom can interact strongly with surface oxygen ions at these sites, forming stable structures on both stoichiometric and defective CeO_{2}(110) surface. Cu–Cu interactions are, however, limited, since Cu atoms are distant from each other, inhibiting the formation of Cu–Cu bonds. This monolayer then begins to grow into a bilayer as seen in the Cu_{3} to Cu_{4} transition, with long-bridge site Cu as anchoring sites. Our calculations on Cu_{4} adsorption reveal a Cu bilayer rich in Cu^{+} species at the Cu–O interface

Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level DFT calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).Comment: 12 pages, 4 figure

Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids

A structural motif designed for enhancing electron–hole separation in semiconducting composite materials, the so-called double bubble, is introduced. The addition of silicon carbide in the construction of heterogeneous double bubble systems, along with zinc oxide and gallium nitride, yields electronic structures that are favourable for electron–hole separation. The standard formation enthalpies of such systems are comparable with those of fullerenes, suggesting that these systems would be achievable and of direct benefit to photovoltaic and electrochemical applications such as water splitting; with the (SiC)12@(ZnO)48 proving to be the most promising building block for future functional composite materials

A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory

In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a dissociative mechanism. We have recently found, using DFT techniques, that on Co₃Mo₃N (111) surfaces, an associative mechanism in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These fundamental studies suggest that a promising route to the discovery of low-temperature ammonia synthesis catalysts will be to identify systems that proceed via the associative mechanism, which is closer to the nitrogen-fixation mechanism occurring in nitrogenases

Building zeolites from precrystallized units: nanoscale architecture

This is the peer reviewed version of the following article: Angew. Chem. Int. Ed. 2018, 57, 15330 15353, which has been published in final form at https://doi.org/10.1002/anie.201711422. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.[EN] Since the early reports by Barrer in the 1940s on converting natural minerals into synthetic zeolites, the use of precrystallized zeolites as crucial inorganic directing agents to synthesize other crystalline zeolites with improved physicochemical properties has become a very important research field, allowing the design, particularly in recent years, of new industrial catalysts. This Review highlights how the presence of some crystalline fragments in the synthesis media, such as small secondary building units (SBUs) or layered substructures, not only favors the crystallization of other zeolites with similar SBUs or layers, but also permits control over important parameters affecting their catalytic activity (chemical composition, crystal size, or porosity, etc.). Recent advances in the preparation of 3D and 2D zeolites through seeding and zeolite-to-zeolite transformation processes will be discussed extensively in this Review, including their preparation in the presence or absence of organic structure-directing agents (OSDAs). The aim is to introduce general guidelines for more efficient approaches for target zeolites.This work has been supported by the Spanish Government (MINECO through "Severo Ochoa" (SEV-2016-0683) and MAT2015-71261-R), by the European Union through ERC-AdG-2014-671093 (SynCatMatch), and by the Fundacion Ramon Areces (through the "Life and Materials Science" program).Li, C.; Moliner Marin, M.; Corma Canós, A. (2018). Building zeolites from precrystallized units: nanoscale architecture. Angewandte Chemie International Edition. 57(47):15330-15353. https://doi.org/10.1002/anie.201711422S15330153535747Cundy, C. S., & Cox, P. A. (2005). The hydrothermal synthesis of zeolites: Precursors, intermediates and reaction mechanism. Microporous and Mesoporous Materials, 82(1-2), 1-78. doi:10.1016/j.micromeso.2005.02.016Martínez, C., & Corma, A. (2011). Inorganic molecular sieves: Preparation, modification and industrial application in catalytic processes. 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