Download or read book A Computational Study of the Adsorption of Water and Carbon Dioxide at Oxide Surfaces written by Jeremy Peter Allen and published by . This book was released on 2009 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Computational Study of the Adsorption of Water and Carbon Dioxide at Oxide Surfaces written by Jeremy Allen and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this thesis is to use computer simulation methods to consider adsorption of both water and carbon dioxide onto oxide surfaces. The materials chosen have direct relevance to current environmental concerns, alkaline earth metal oxides for carbon sequestration and uranium dioxide for the storage and stability of nuclear materials. Chapter one outlines both previous experimental and computational work relevant to these research areas. The computational methodologies used in this thesis are described in chapters two and three. Chapter two outlines how the forces between atoms in the simulation are modelled using both potential-based and electronic structure models. Chapter three details how these are then used to find lowest energy configurations. The main results of the alkaline earth metal oxides are discussed in chapters four and five. Chapter four uses multiconfigurational static lattice simulations of water and CO2 surface adsorptions to identify the most probable adsorption sites and to generate surface phase diagrams as a function of surface composition. Whereas the focus of chapter five is to model interactions in liquid water with both surface and nanoparticles. Chapters six and seven describe the results of simulations on uranium dioxide. Chapter six uses electronic structure methods to model defects and nonstoichiometry in bulk and thin film structures. Chapter seven then describes the calculations of the interactions of water with uranium dioxide surfaces, in terms of both gas phase adsorption and the mineral? water interface with results showing the favourability of surface hydroxylation on the {100} and {110} surfaces. Finally, a summary of the main findings and achievements of this thesis are given in chapter nine, along with a discussion of possible future work.
Download or read book Adsorption and Catalysis on Oxide Surfaces written by M. Che and published by Elsevier. This book was released on 1985-07-01 with total page 461 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Symposium was held to honour the memory of the late Dr. A.J. Tench who made numerous important contributions to our knowledge of the structure, reactivity and adsorption properties of oxide surfaces. This volume contains an up-to-date picture of adsorption and catalysis on oxide surfaces, not in the form of a comprehensive review but in its living aspects of work in progress. It describes detailed studies on the determination of the coordination surface ions, particularly oxide ions, by photoluminescence and reflectance spectroscopy, on the identification of adsorbed species by magnetic optical or surface techniques and on catalysis, with emphasis on new concepts such as catalysis involving excited states or structure sensitive reactions.Professionals working in the industrial and academic laboratories will find the book particularly useful as it provides a state-of-the-art account of our understanding of the structure and adsorption characteristics of oxide surfaces. Contained in the book are first class research papers by leading exponents in this field. A very important issue is that the book highlights for the first time the importance of excited states and structure sensitivity in determining the behaviour of oxide surfaces.
Download or read book A Study of the Relation Between the Conditions of Decomposition of Aluminum Hydroxide and the Capacity of the Surface for Adsorption of Carbon Monoxide and Carbon Dioxide written by Lloyd Leo Withrow and published by . This book was released on 1925 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Oxide Surfaces written by and published by Elsevier. This book was released on 2001-05-21 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Download or read book Carbon Allotropes Metal Complex Chemistry Properties and Applications written by Boris Ildusovich Kharisov and published by Springer. This book was released on 2019-01-02 with total page 790 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a detailed description of metal-complex functionalized carbon allotrope forms, including classic (such as graphite), rare (such as M- or T-carbon), and nanoforms (such as carbon nanotubes, nanodiamonds, etc.). Filling a void in the nanotechnology literature, the book presents chapters generalizing the synthesis, structure, properties, and applications of all known carbon allotropes. Metal-complex composites of carbons are described, along with several examples of their preparation and characterization, soluble metal-complex carbon composites, cost-benefit data, metal complexes as precursors of carbon allotropes, and applications. A lab manual on the synthesis and characterization of carbon allotropes and their metal-complex composites is included. Provides a complete description of all carbon allotropes, both classic and rare, as well as carbon nanostructures and their metal-complex composites; Contains a laboratory manual of experiments on the synthesis and characterization of metal-complex carbon composites; Discusses applications in diverse fields, such as catalysis on supporting materials, water treatment, sensors, drug delivery, and devices.
Download or read book Mercury Containing Species and Carbon Dioxide Adsorption Studies on Inorganic Compounds Using Density Functional Theory written by BO GYEONG. KIM and published by . This book was released on 2010 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: The goal of this research is to obtain the adsorption mechanisms of toxic mercury-containing species (Hg, HgCl and HgCl2) and carbon dioxide (CO2) on inorganic solid surfaces using theoretically predicted results because experiments have been unable to unravel the involved issues. The understanding of the adsorption mechanisms of the mercury species and carbon dioxide from flue gases is important when considering mercury capture from coal-fired power plants, artisanal gold mining, and cement manufacturing industries. The current research attempts to explain each adsorption mechanism for mercury species, and those for carbon dioxide adsorption, on the surfaces through optimized geometries, energies and thermodynamic data. To investigate this research, density functional theory, which is one of useful tools for analyzing reactions on solid surfaces, was used to determine first principles-based theoretical adsorption models. Mainly, results from computational work indicate that mercury-containing species and carbon dioxide adsorption on calcium oxide surfaces and elemental mercury adsorption on a gehlenite surface are exothermic reactions. Calcium oxide is a promising adsorbent for oxidized mercury (HgCl and HgCl2), but not for elemental Hg. Interestingly, the elemental mercury, which is the major form (>90%) in the flue gases of the coal-combustion power plants, is chemisorbed on a gehlenite surface, which is partially composed of calcium oxide and comes from a mineral transition at high temperature. Strong adsorption on this inorganic sorbent is enhanced at high temperatures even though this adsorption process is exothermic. In addition, CaO surfaces are effective at capturing CO2, generating calcium carbonate compounds at flue gas temperatures, and water vapor enhances its adsorbability due to a larger CO2 adsorption energy. The current research shows that inorganic sorbents are not only effective in removing the elemental and oxidized forms of mercury but also in mineralizing CO2 at high temperatures into a solid form. The mercury species and carbon dioxide adsorption mechanisms investigated in this research may be utilized in the application of more efficient mercury and carbon dioxide control technologies. Future work will examine the reaction transition state and predict the kinetic data of the carbonation reactions, and, additionally, may prove the hypothesis that H2O molecules play a role as catalysts, increasing reaction rates.
Download or read book Surface Chemistry Studies of Carbon Dioxide with Magnesium Oxide and Titanium Dioxide written by Juan Wang and published by . This book was released on 2016 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is significant interest in methods to aid in the removal of carbon dioxide from our environment. The methods range from sequestration to catalytic transformations. In sequestration, CO2 is collected from emission sources, and may be stored in a variety of materials including geological formations. Catalytic research often involves the transformation of CO2 to another compound such as methane. The majority of these latter studies focus on the use of photocatalysis for the conversion of CO2. An alternative method, discussed in this dissertation, is to examine the surface chemistry for the adsorption and thermal reduction of carbon dioxide with magnesium oxide and titanium oxide surfaces. We are also interested in gaining a better understanding of the refractory nature of CO2. The overall goal of these studies is to elucidate the surface reaction mechanism for the reaction of carbon dioxide on metal oxide surfaces with and without UV light. We combine the use of X-ray photoelectron and Auger electron spectroscopies to examine the surface chemistry of CO2. First, carbon dioxide is exposed to the heated metal oxide surface and the surface atomic concentrations are measured after reaction. The substrate temperature and CO2 exposure are varied in the experiment. Similar studies are also performed in the presence of UV light to gain a better understanding of photocatalysis. The results from these experiments will be discussed, as well as, the direction of future studies.
Download or read book Effect of Surface Groups on Adsorption of Pollutants written by Robert W. Coughlin and published by . This book was released on 1970 with total page 44 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Role of Non Stoichiometry in the Functional Properties of Oxide Materials written by Maria Veronica Ganduglia-Pirovano and published by Frontiers Media SA. This book was released on 2019-12-09 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Plasma Chemistry and Gas Conversion written by Nikolay Britun and published by BoD – Books on Demand. This book was released on 2018-12-19 with total page 88 pages. Available in PDF, EPUB and Kindle. Book excerpt: Low-temperature non-equilibrium gaseous discharges represent nearly ideal media for boosting plasma-based chemical reactions. In these discharges the energy of plasma electrons, after being received from the electromagnetic field, is transferred to the other degrees of freedom differently, ideally with only a small part going to the translational motion of heavy gas particles. This unique property enables the important application of non-equilibrium plasmas for greenhouse gas conversion. While the degree of discharge non-equilibrium often defines the energetic efficiency of conversion, other factors are also of a great importance, such as type of discharge, presence of plasma catalysis, etc. This book is focused on the recent achievements in optimization and understanding of non-equilibrium plasma for gas conversion via plasma modeling and experimental work.
Download or read book Zeolites and Mesoporous Materials at the Dawn of the 21st Century written by A. Galarneau and published by Elsevier. This book was released on 2001-08-13 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Zeolites and Mesporous Materials at the Dawn of the 21st Century Proceedings are the expression of the oral and poster communications which where presented during the 13th International Zeolite Conference (IZC). They are subdivided into 32 thematic sessions starting from the genesis of materials to their applications through their characterisation. The paper volume contains the full texts of the 5 plenary and 6 keynote lectures and informative summaries of 150 oral and 540 poster presentations. These contributions have been selected among the 903 submissions received from a total of 57 countries! In order to gather all the communications in a handy document, the full texts of oral and poster presentations are available in CD-ROM. Besides the fields of zeolite science always represented at IZC (synthesis, characterisation, catalysis, etc¿), some subjects strengthened their position (mesoporous materials, theory and modelling), new areas emerge (advanced materials, environmental and life sciences) and older ones regain interest (natural zeolites). The understanding and development of the unique properties of porous materials relies on a unique blend of multidisciplinary knowledge: material science, with the implication of organic and colloid chemistry, to prepare micro- and mesoporous materials, surface and adsorption science sustained by theory and modelling to understand the peculiar behaviour of molecules in confined systems, special branches of catalysis, physics, chemical engineering and life science to design novel applications. The gathering of these elements is at the basis of a fruitful and evolutionary zeolite science, as it is hopefully reflected by these proceedings.
Download or read book Adsorption of Water and Carbon Monoxide on Cu2O 111 Single Crystal Surfaces written by Anne-Claire Christiaen and published by . This book was released on 1994 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spillover and Mobility of Species on Solid Surfaces written by A. Guerrero-Ruiz and published by Elsevier. This book was released on 2001-08-02 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Spillover and Mobility of Species and Solid Surfaces" collects the papers which were presented at the Fifth International Conference Spillover, either as oral or poster contributions, as well as the summaries of the invited lectures. This congress and its publication in the Studies on Surface Science and Catalysis series follow the tradition of previous conferences on spillover, initiated in Lyon, 1983, and continued in Leipzig, 1989, Kyoto 1993 and Dalian, 1997. For the fifth conference, held in S.L. el Escorial (Madrid), the organising committee has attempted to compile representative contributions which illustrate the advances in understanding the spillover phenomenon since 1997. Spillover is a process taking place during the interface of gas reactant molecules (mainly hydrogen and oxygen) on solid surfaces. However, different contributions to the more general area of the chemistry at surfaces, related with the mobility and migration of species, diffusion through membranes, fuel cell catalysts, etc., have also been included. In fact the title of the present volume summarizes this attempt to extend the conference topics towards dynamics at surfaces.Among the 70 contributions received, the 56 accepted papers were selected on the basis of the reports of at least two international reviewers, according to standards comparable to those applied for other specialised journals. These papers are from 21 different countries.
Download or read book Porosity in Carbons written by John W. Patrick and published by John Wiley & Sons. This book was released on 1995-01-06 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Porosity in carbons often means different things to different people depending largely on the different applications of the various carbon materials. On the one hand, users involved in gas purification or respiratory protection are concerned primarily with microporosity, and at the other extreme, the user of carbon in the form of metallurgical coke is concerned with macroporosity because of its influence on the mechanical properties of the coke. Between these extremes there is a range of applications which rely on different aspects of the nature of the porous structure and the characterization required reflects the particular application in mind. This characterization of a wide diversity of porous structures presents some problems. However recent developments have produced some solutions, for example computerized image analysis has facilitated the measurement of pore shape and size. The eleven chapters in this book present an analysis of the current methods of characterization and the role of various aspects of carbon porosity in some representative and diverse applications.
Download or read book A Comparative Theoretical and Experimental Investigation on the Adsorption of Small Molecules on Anatase and Brookite Surfaces written by Selisa F. Rollins and published by . This book was released on 2012 with total page 72 pages. Available in PDF, EPUB and Kindle. Book excerpt: The mitigation and conversion of carbon dioxide (CO2) to more useful carbon chemicals is a research topic that is at the forefront of current engineering and sustainability applications. Direct photocatalytic reduction of CO2 with water (H2O) vapor to C1-C4 hydrocarbons has significant potential in setting substantial groundwork for meeting the increasing energy demands with minimal environmental impact. Previous studies indicate that titanium dioxide (TiO2) containing materials serve as the best photocatalyst for CO2 and H2O conversion to higher-value products. An understanding of the CO2-H2O reaction mechanism over TiO2 materials allows one to increase the yield of certain products such as carbon monoxide (CO) and methane (CH4). The basis of the work discussed in this thesis, investigates the interaction of small molecules (CO, CH4,H2O) over the least studied TiO2 polymorph - brookite. Using the Gaussian03 computational chemistry software package, density functional theory (DFT) calculations were performed to investigate the adsorption behavior of CO, H2O, and CH4 gases on perfect and oxygen-deficient brookite TiO2 (210) and anatase TiO2 (101) surfaces. The most geometrically and energetically favorable configurations of these molecules on the TiO2 surfaces were computed using the B3LYP/6-31+G(2df, p) functional/basis set. Calculations from this theoretical study indicate all three molecules adsorb more favorably onto the brookite TiO2 (210) surface. Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) was used to investigate the adsorption and desorption behavior of H2O and CH4 on Evonik P25 TiO2. Results from the experimental studies and theoretical work will serve as a significant basis for reaction prediction on brookite TiO2 surfaces.
