United States. Patent D

Total Page:16

File Type:pdf, Size:1020Kb

United States. Patent D _‘ 2,831,762 United States. Patent D ice , Patented Apr.‘ 22, 1958 1 2 ately after leaving the converter to such an extent that 2,831,762 the oxidation of FeO to Fe2O3, possible only at a certain TREATING CONVERTER WASTE GASES temperature, cannot take place whereas the carbon r'non oxide is still oxidized to form carbon dioxide. Thus Roland Kemmetmuller, Vienna, and Rudolf Rinesch, Linz the heat-delivering combustion of the iron compounds to (Danube), Austria, assignors to Waagner-Biro Aktien gesellschaft, Vienna, Austria, an Austrian ?rm, and form Fe2O3 is prevented. Vereinigte Osterreichische Eisen- und Stahlwerke Ala Since the formation of Fe2O3 has been prevented the tiengesellschait, an Austrian ?rm exhaust gases contain only iron carbon compounds or iron oxygen compounds of black or grey colour and with N 0 Drawing. Application April 4, 1955 10 particle sizes much above that of Fe2O3. Serial No. 499,245 Furthermore, the concentration of dust in the exhaust Claims priority, application Austria April 6, 1954 gas stream is multiplied by the reduction of the quantities of gas compared to the previous processes. This facili 2 Claims. (Cl. 75-60) tates substantially the removal of the dust particles from In the conventional converters for re?ning iron or non 15 the exhaust gas stream. ferrous metals with air-oxygen-enriched air or pure oxy The reduction of the heat of the exhaust gases enables gen, the emaust gases from the converters were mixed a reduction in the size of the cooling plant and ‘a more with fresh air and the resulting mixed exhaust gas was favourable utilization of the dust recovered. All iron fed to exhaust gas cooling and gas cleaning plants. compounds excepting FezOa are readily utilized and can Exhaust gases from converter plants operating on pure 20 be returned to the steel making process. oxygen consist mainly of carbon monoxide and oxygen As has ‘been mentioned, extremely high temperatures and contain substantial quantities of metal vapours and are required for igniting the iron compounds leaving the solid metal particles entrained from the metal bath during converter, which are relatively slow in combustion so the re?ning process. In converter plants operating on that the previous process required waste heat utilization normal air or oxygen-enriched air the exhaust gases con plants having large combustion spaces and very large tain also nitrogen. In converters which are used, e. g, heating surfaces. for making steel, the solid particles escaping in the exhaust Thus the process according to the invention, in which gas consist mainly of FeO, FesC, FeCO3, in granular form. only the heat produced from the carbon monoxide is The exhaust gases leave the mouth of the converter at utilized, leads to much smaller and less expensive plants. temperatures between 1600 and 1800 deg. C. Behind, 30 The reduction of the quantity of gas entails also an i. e., after leaving the converter outlet the solid particles economy of power in the exhaust fans because in a given are oxidized in the presence of an excess of air to form plant the resistance varies with the square of the rate. mainly Fe2O3, which causes the known intensive red As has been mentioned the high dust concentrations colouring of these particles because Fe2O3 is the only iron due to the smaller quantities of exhaust gases are a spe oxygen compound of red colour. As has been mentioned 35 cial advantage particularly where wet cleaning plants vare the exhaust gases from converters operating on air or oxy used. The residual particles leaving the stacks behind such gen contain nitrogen, which retards the oxidation to Fe2O3 plants are grey in colour and thus give a pleasant appear so that in these plants the escaping particles do not or only ance compared to the previous plants, which discourage at a later time disintegrate to Fe2O3. The particle sizes dark-red smoke clouds from the stack. of the iron compounds FeO, Fe3C and FeCO3 are in the 40 In view of the great variation in the quantity of carbon order above 1 micron. When these compounds are oxi monoxide (CO) during the blowing period the invention dized to form Fe2O3 they disintegrate to form particles provides for controlling the oxygen supply in harmony smaller than 1 micron. That reduction in particle size with the quantity of carbon monoxide. In converters renders the removal of these particles from the exhaust fed with oxygen at an even rate the oxygen surplus in or gases most difficult. behind the converter will vary owing to the uneven for The disintegration of the afore-mentioned iron com mation of carbon monoxide. In another precess step pounds to form Fe2O3 takes place at temperatures be that surplus of oxygen may be compensated by a supply tween 1600 and 2000 deg. C. in the presence of surplus of substances such as carbon monoxide or other oxygen oxygen. combining gases. Plants have been constructed in which such exhaust We claim: gases containing these ?ne dust particles are conducted 1. A process for treating the exhaust gases from a steel through gas cooling and cleaning plants. All these proc making converter containing carbon monoxide and solid esses employ oxygen in a larger quantity than is necessary particles consisting mainly of FeO, Fe3C and FeCOs by for the theoretical combustion of the CO gas escaping admixing an oxygen containing gas with the exhaust gases from the converter. This is the cause of the afore formed in the converter and after such gases have left mentioned formation of Fe2O3, which involves the afore the converter, substantially in such an amount as is descri-bed disintegration of particles and intensive red required for the theoretical combustion of the carbon colouring of the escaping exhaust gases. The large excess monoxide but insu?icient to oxidize iron compounds to of air also causes a considerable increase in the quantities Fe2O3. of gas so that unduly large exhaust gas cooling and clean 2. A process for treating the exhaust gases from a. ing plants are required. steel making converter containing carbon monoxide, It may be mentioned that in plants Where the exhaust metal vapors and solid particles consisting mainly of FeO, gases contain also nitrogen the particle sizes are almost Fe3C and FeCO3 by admixing an oxygen containing gas ten times larger than in plants operating on pure oxygen. with the exhaust gases formed in the converter and after All disadvantages described hereinbefore are avoided such gases have left the converter, substantially in such according to the invention by admixing oxygen to the an amount as is required for the theoretical combustion carbon monoxide containing exhaust gases and vapours of the carbon monoxide and cooling the exhaust gases formed in the converter substantially only in such a quan from the converter immediately after leaving the con tity as is required for the theoretical combustion of the verter to a degree that oxidation of metal vapors and carbon monoxide formed in the converter. 70 metal particles to form Fe2O3 is inhibited in the presence In a development of the process the temperature of of surplus oxygen. the exhaust gases from the converter is reduced immedi (References on following page) M ‘3 > ‘ ' 2,831,782 ~ I. .. > 4 Y j~ 1' ' References Cited in the ?le of this patent 1,889,757 Miller L. _____________ _- Dec. ‘6, 19-32 _ , _ 1,902,160 Frazer et a1. _________ .... Mar. 21, 1933 . UNITED STATES PATENTS 2,014,044 Haswell ____________ __ Sept. 10, 1935 981,280 Jones ________________ __ Jan. 10, 1911 2,107,549 Schmalfeldt __________ __ Feb. 8, 1938 1,507,740 Kirby _______________ __ Sept. 9, 1924 5 2,373,244 Holz ________________ __ Apr. 10, 1945 1,742,750 1 ,Bradley ______________ __ Ian. 7, 1930 2,409,825 Ban'ngoltz ___________ .__ Oct. 22, 1946 1,780,833 McGurty _______ _..‘_._..-_ NOV. 4, 1930 ‘ 2,729,301 Ekstrom ______________ __ Jan. 3, 1956 .
Recommended publications
  • Effect of Nitrogen/Oxygen Substances on the Pyrolysis of Alkane-Rich Gases to Acetylene by Thermal Plasma
    energies Article Effect of Nitrogen/Oxygen Substances on the Pyrolysis of Alkane-Rich Gases to Acetylene by Thermal Plasma Wei Huang, Junkui Jin, Guangdong Wen, Qiwei Yang * ID , Baogen Su * and Qilong Ren Key Laboratory of Biomass Chemical Engineering, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China; [email protected] (W.H.); [email protected] (J.J.); [email protected] (G.W.); [email protected] (Q.R.) * Correspondence: [email protected] (Q.Y.); [email protected] (B.S.); Tel.: +86-571-87951125 (Q.Y.) Received: 23 December 2017; Accepted: 29 January 2018; Published: 2 February 2018 Abstract: It is important to convert alkane-rich gases, such as coke oven gas, to value-added chemicals rather than direct emission or combustion. Abundant nitrogen/oxygen substances are present in the actual alkane-rich gases. However, the research about how they influence the conversion in the pyrolysis process is missing. In this work, a systematic investigation on the effect of various nitrogen/oxygen-containing substances, including N2, CO, and CO2,on the pyrolysis of CH4 to C2H2 was performed by a self-made 50 kW rotating arc thermal plasma reactor, and the pyrolysis of a simulated coke oven gas as a model of alkane-rich mixing gas was conducted as well. It was found that the presence of N2 and CO2 was not conducive to the main reaction of alkane pyrolysis for C2H2, while CO, as a stable equilibrium product, had little effect on the cracking reaction. Consequently, it is suggested that a pretreatment process of removing N2 and CO2 should be present before pyrolysis.
    [Show full text]
  • United States Patent Office
    Patented Feb. 21, 1928, 1,660,220 UNITED STATES PATENT OFFICE. ANTHONY-G. DE GOLYER, OF BROOKYN, NEW YORK. CoPPER BEFINING. NoDrawing. Application filed April 16, 1927. serial No. 184,443. My present invention relates to a new and copper, cement copper, scrap copper, etc. It improved process for the refining of copper, is also adapted for use in both the produc-65 and relates particularly to methods for the tion of cast shapes to be used in the produc production of copper which is entirely free tion of wire, tubes, sheets and other wrought from dissolved and occluded gas and from articles, and for the production of finished oxygen. or semi-finished castings in sand or other In response to industrial and technical de molds, PE, castings having high 60 mands, many attempts have been made to electrical conductivity, high tensile strength produce oxygen free copper by direct refin and excellent machining qualities. O ing methods and otherwise. While it has Before describing my invention I will been possible heretofore to produce oxygen give, for the purpose of comparison, an out free copper by means of previously proposed line of the pyrometallurgical method which 05 methods, copper so produced did not have has heretofore been generally used for the the necessary additional qualities of high refining of copper, and the aii Opera 5 metallic copper content, high electrical con tions required for the production of deoxi ductivity, and freedom from dissolved or dized copper. occluded gas which, latter, resulted in gas or Electrolytic copper in the form of cath-0 “blow holes in the solid copper.
    [Show full text]
  • AP42 Chapter 9 Reference
    AP42 Section: 9.2.1 Backaround Ch 4 Reference: 28 Title: "Effect of Increased Nitrogen Fixation on Stratospheric Ozone: Report 53, Iowa State University," Council for Agricultural Science and Technology, Ames, IA, 1976. I "Effect of Increased Nitrogen Fixation on Stratospheric Ozone: Report 53, Iowa State University", Council for Agricultural Science and Technology, Ames. 1976. mCCtFns whr!ws MAY p~rrreclt~ By c9eyglcH.I IAlY U&E A2 U S. CODU ea FOREWORD . 5,' .. ' This report was developed by eleven scientists representing the subject- matter areas of atmospheric chemistry, chemical engineering, environmental c science and chemistry, microbiology, oceanography, plant genetics, soil bio- chemistry, soil physics, and soil chemistry. The task force met in Denver from October 23 to 25 to prepare a first draft of the report. The chairman then prepared a revised version and returned it to members of the task force for re- view and coment. A second revision was then prepared and returned for further comment. Finally, the report was edited and reproduced for transmittal to the Congressional committees concerned with the matter of ozone depletion. -iii- c , -iv- ~ SUMMARY .. Nitrogen compounds are produced by biological reactions and by industrial processes from the abundant nitrogen gas (N2) in the atmosphere. The formation of compounds from atmospheric nitrogen is called fixation. In nature, nitrogen compounds undergo many conversions, but under aerobic conditions, characterized by the presence of oxygen, they tend to be converted to the nitrate (NOI) form. Under anaerobic conditions, characterized by the absence of oxygen, the nitrate is deni- trified, and the nitrogen contained therein is converted into nitrogen gas (N2) and nitrous oxide (N20).
    [Show full text]
  • United States Patent Office Patented Feb
    3,305,508 United States Patent Office Patented Feb. 21, 1967 2 3,305,508 EMULSIFICATION IN PRESENCE OF AN AL standing the reduced foam formation the losses of co PHATC OXYGEN COMPOUND . agulum are high. This is because coagulation is then Gerardus E. La Hei and Jacques A. Waterman, Amster caused by the comparatively large amount of highly water dam, Netherlands, assignors to Shell Oil Company, New soluble organic oxygen compounds that is needed, even York, N.Y., a corporation of Delaware when the concentration of emulsifier is but low, for Sup No Drawing. Filed Dec. 13, 1963, Ser. No. 330,266 pressing troublesome foam formation. Moreover, these Claims priority, application Netherlands, Feb. 5, 1963, processes are not sufficiently flexible, because, on the one 288,572 hand, enlargement of the latex particles through reduc 6 Claims. (Cl. 260-29.7) tion of the emulsifier concentration does not permit of a The invention relates to a process for the preparation O proportional reduction in quantity of organic oxygen com of aqueous dispersions of homopolymeric or copolymeric pounds and hence involves greater coagulum losses, and, macromolecular substances obtained by polymerization, on the other, reduction of particle size by raising the polycondensation or polyaddition of vinylidene com emulsifier content cannot be achieved without sacrificing pounds. More in particular, the preparation of artificial the advantage of suppressing troublesome foam forma latices is contemplated. 5 tion, or without increasing the quantity of organic oxygen If necessary, increased temperature and/or pressure can compoundsagulum losses. and hence also further increasing the co be applied in preparing the solutions of the macromolec Because of this the particle size is often too small for ular substances.
    [Show full text]
  • Seem to Me to Be Very Convincing, but in a Recent Paper Garrison, Morrison, Hamilton, Benson and Calvin,3 While Referring To
    VOL. 38, 1952 GEOPHYSICS: H. C. UREY 351 * This work was done under contract N7-onr 434 Task Order III, Naval Department, Office of Naval Research. 1 Cartan, H., "Algebraic Topology," Harvard Univ., 1949; Wallace, A. D. "Outline for Algebraic Topology I," Tulane Univ., 1949-1950; and Wallace A. D., "Map Exci- sion Theorem," Duke Math. J., 19 (1952). 2 Cf. Tukey, J. W., "Convergence and Uniformity in General Topology," Ann. Math. Studies, Princeton, 1940, p. 53. 3 Cf. Tukey, J. W., loc. cit. 4 See Stone, A. H., "Paracompactness and Product Spaces," Bull. Am. Math. Soc., 54, 977-982 (1948). 6 Cf. Spanier, E. H., "Cohomology Theory for General Spaces," Ann. Math. (2), 49, 407-427 (1948). 6 Cf. Wallace, A. D., loc. cit. 7 See Dowker, C. H., "t2ech Cohomology Theory and the Axioms," Ibid. (2) 51, 278-292 (1950). 8 Cf. Spanier, E. H., loc. cit. ' Cf. Wallace, A. D., loc. cit. 10 Spanier, E. H., loc. cit. and Dowker, C. H., loc. cit. (2) 51, 418. 11 Cf. Eilenberg, S., "Singular Homology Theory," Ibid., (1944), Cor. 9.3. 12P2 A A = fUn Al UE P21. 13 Make use of a homotopy lemma similar to Spanier, loc. cit., Lemma 9.1. ON THE EARLY CHEMICAL HISTORY OF THE EARTH AND THE ORIGIN OF LIFE By HAROLD C. UREY INSTITUTE FOR NUCLEAR STUDIES, UNIVERSITY OF CHICAGO Communicated January 26, 1952 In the course of an extended study on the origin of the planets1 I have come to certain definite conclusions relative to the early chemical condi- tions on the earth and their bearing on the origin of life.
    [Show full text]
  • Staging Category Base Rate Article Description HTS Heading
    HTS Heading/Article Subheading description Base Rate Staging Category I. CHEMICAL ELEMENTS 2801 Fluorine, chlorine, bromine and iodine: 28011000 -Chlorine Free E 28012000 -Iodine Free E 280130 -Fluorine; bromine: 28013010 --Fluorine 3.7% A 28013020 --Bromine 5.5% A 28020000 Sulfur, sublimed or precipitated; colloidal sulfur Free E Carbon (carbon blacks and other forms of carbon not 28030000 elsewhere specified or included) Free E 2804 Hydrogen, rare gases and other nonmetals: 28041000 -Hydrogen 3.7% A -Rare gases: 28042100 --Argon 3.7% A 28042900 --Other 3.7% A 28043000 -Nitrogen 3.7% A 28044000 -Oxygen 3.7% A 28045000 -Boron; tellurium Free E -Silicon: --Containing by weight not less than 99.99 percent of 28046100 silicon Free E 280469 --Other: ---Containing by weight less than 99.99 percent but not 28046910 less than 99 percent of silicon 5.3% B 28046950 ---Other 5.5% B 28047000 -Phosphorus Free E 28048000 -Arsenic Free E 28049000 -Selenium Free E Alkali or alkaline-earth metals; rare-earth metals, scandium and yttrium, whether or not intermixed or 2805 interalloyed; mercury: -Alkali metals: 28051100 --Sodium 5.3% B 28051900 --Other 5.5% B -Alkaline-earth metals: 28052100 --Calcium 3% A 280522 --Strontium and barium: 28052210 ---Strontium 3.7% A 28052220 ---Barium Free E -Rare-earth metals, scandium and yttrium, whether or 28053000 not intermixed or interalloyed 5% A 28054000 -Mercury 1.7% A II. INORGANIC ACIDS AND INORGANIC OXYGEN COMPOUNDS OF NONMETALS Hydrogen chloride (Hydrochloric acid); chlorosulfuric 2806 acid: 28061000 -Hydrogen
    [Show full text]
  • Surface and Corrosion Chemistry of PLUTONIUM
    Surface and Corrosion Chemistry of PLUTONIUM John M. Haschke, Thomas H. Allen, and Luis A. Morales s 252 Los Alamos Science Number 26 2000 Surface and Corrosion Chemistry of Plutonium Elemental plutonium, the form in which most of the weapons-grade material exists, is a reactive metal. When exposed to air, moisture, and common elements such as oxygen and hydrogen, the metal surface readily corrodes and forms a powder of small plutonium-containing particles. Being easily airborne and inhaled, these particles pose a much greater risk of dispersal during an accident than the original metal. The present emphasis on enhancing nuclear security through safe mainte- nance of the nuclear stockpile and safe recovery, handling, and storage of surplus plutonium makes it more imperative than ever that the corrosion of plutonium be understood in all its manifestations. etallic plutonium was first a Los Alamos pioneer in plutonium initiated spontaneously at room temper- prepared at Los Alamos in corrosion, was prescient when he ature and advanced into the plutonium M1944, during the Manhattan wrote, “Most investigators are inclined metal at a rate of more than 1 centime- 10 Project. After samples became avail- to concentrate their attention on PuO2, ter per hour (cm/h), or a factor of 10 able, scientists studied the properties which can be well characterized, and faster than the corrosion rate in dry of the metal, including its reactions to ignore other compounds that may air. The reaction generated excessive with air, moisture, oxygen, and hydro- contribute to the overall corrosion temperatures and started under condi- gen. Extensive investigation of pluto- behavior” (Wick 1980).
    [Show full text]
  • (A) Goods (Other Than Radioactive Ores) Answering to a Descripti
    SECTION VI 165 CHAPTER 28 SECTION VI PRODUCTS OF THE CHEMICAL OR ALLIED INDUSTRIES NOTES 1. (A) Goods (other than radioactive ores) answering to a description in heading 2844 or 2845 are to be classified in those headings and in no other heading of this Schedule. (B) Subject to paragraph (A) above, goods answering to a description in heading 2843, 2846 or 2852 are to be classified in those headings and in no other heading of this Section. 2. Subject to Note 1 above, goods classifiable in heading 3004, 3005, 3006, 3212, 3303, 3304, 3305, 3306, 3307, 3506, 3707 or 3808 by reason of being put up in measured doses or for retail sale are to be classified in those headings and in no other heading of this Schedule. 3. Goods put up in sets consisting of two or more separate constituents, some or all of which fall in this Section and are intended to be mixed together to obtain a product of Section VI or VII, are to be classified in the heading appropriate to that product, provided that the constituents are: (a) having regard to the manner in which they are put up, clearly identifiable as being intended to be used together without first being repacked; (b) presented together; and (c) identifiable, whether by their nature or by the relative proportions in which they are present, as being complementary one to another. CHAPTER 28 Inorganic chemicals, organic or inorganic compounds of precious metals, of rare-earth metals, of radioactive elements or of isotopes NOTES 1. Except where the context otherwise requires, the headings of this Chapter apply
    [Show full text]
  • Origin of Oxygen Species in Titan's Atmosphere
    JOURNAL OF GEOPHYSICAL RESEARCH, VOL. 113, E10006, doi:10.1029/2008JE003135, 2008 Click Here for Full Article Origin of oxygen species in Titan’s atmosphere S. M. Ho¨rst,1 V. Vuitton,1,2 and R. V. Yelle1 Received 3 March 2008; revised 9 May 2008; accepted 18 May 2008; published 7 October 2008. + [1] The detection of O precipitating into Titan’s atmosphere by the Cassini Plasma Spectrometer (CAPS) represents the discovery of a previously unknown source of oxygen in Titan’s atmosphere. The photochemical model presented here shows that those oxygen ions are incorporated into CO and CO2. We show that the observed abundances of CO, CO2 and H2O can be simultaneously reproduced using an oxygen flux consistent with the CAPS observations and an OH flux consistent with predicted production from micrometeorite ablation. It is therefore unnecessary to assume that the observed CO abundance is the remnant of a larger primordial CO abundance or to invoke outgassing of CO from Titan’s interior as a source of CO. Citation: Ho¨rst, S. M., V. Vuitton, and R. V. Yelle (2008), Origin of oxygen species in Titan’s atmosphere, J. Geophys. Res., 113, E10006, doi:10.1029/2008JE003135. 1. Introduction evolved from gases trapped in clathrates that were incorpo- rated into Titan as it accreted [Owen, 1982]. This hypothesis [2] The Saturnian system is oxygen rich. Observations also implies that CO was the main carbon-bearing species at from Earth-based observatories and planetary missions have + + the time of accretion and Titan should have had a primordial detected O ,O2, O, OH, and H2O near Saturn [Esposito et abundance of CO larger than observed today.
    [Show full text]
  • Comparative Analysis of the Combustion Stability of Diesel-Methanol and Diesel-Ethanol in a Dual Fuel Engine
    energies Article Comparative Analysis of the Combustion Stability of Diesel-Methanol and Diesel-Ethanol in a Dual Fuel Engine Arkadiusz Jamrozik * , Wojciech Tutak, Renata Gnatowska and Łukasz Nowak Faculty of Mechanical Engineering and Computer Science, Czestochowa University of Technology, 42-201 Czestochowa, Poland; [email protected] (W.T.); [email protected] (R.G.); [email protected] (Ł.N.) * Correspondence: [email protected] Received: 1 February 2019; Accepted: 6 March 2019; Published: 13 March 2019 Abstract: The co-combustion of diesel with alcohol fuels in a compression ignition dual fuel engine is one of the ways of using alternative fuels to power combustion engines. Scientific explorations in this respect should not only concern the combustion process in one engine cycle, which is most often not representative for a longer engine life, but should also include an analysis of multiple cycles, which would allow for indicating reliable parameters of engine operation and its stability. This paper presents experimental examinations of a CI engine with a dual fuel system, in which co-combustion was performed for diesel and two alcohol fuels (methanol and ethanol) with energy contents of 20%, 30%, 40% and 50%. The research included the analysis of the combustion process and the analysis of cycle-by-cycle variation of the 200 subsequent engine operation cycles. It was shown that the presence and increase in the share of methanol and ethanol used for co-combustion with diesel fuel causes an increase in ignition delay and increases the heat release rate and maximum combustion pressure values. A larger ignition delay is observed for co-combustion with methanol.
    [Show full text]
  • Oxygen Radical Character in Group 11 Oxygen Fluorides
    ARTICLE DOI: 10.1038/s41467-018-03630-0 OPEN Oxygen radical character in group 11 oxygen fluorides Lin Li1, Tony Stüker1, Stefanie Kieninger2, Dirk Andrae 2, Tobias Schlöder3, Yu Gong4, Lester Andrews4, Helmut Beckers1 & Sebastian Riedel 1 Transition metal complexes bearing terminal oxido ligands are quite common, yet group 11 terminal oxo complexes remain elusive. Here we show that excited coinage metal atoms M 1234567890():,; (M = Au, Ag, Cu) react with OF2 to form hypofluorites FOMF and group 11 oxygen metal fluorides OMF2, OAuF and OAgF. These compounds have been characterized by IR matrix- isolation spectroscopy in conjunction with state-of-the-art quantum-chemical calculations. The oxygen fluorides are formed by photolysis of the initially prepared hypofluorites. The linear molecules OAgF and OAuF have a 3Σ − ground state with a biradical character. Two unpaired electrons are located mainly at the oxygen ligand in antibonding O−M π* orbitals. 2 III For the B2 ground state of the OM F2 compounds only an O−M single bond arises and a significant spin-density contribution was found at the oxygen atom as well. 1 Institut für Chemie und Biochemie, Anorganische Chemie, Freie Universität Berlin, Fabeckstrasse 34/36, 14195 Berlin, Germany. 2 Institut für Chemie und Biochemie, Theoretische Chemie, Freie Unversität Berlin, Takustrasse 3, 14195 Berlin, Germany. 3 Physikalisch-Chemisches Institut, Universität Gießen, Heinrich-Buff-Ring 17, 35392 Gießen, Germany. 4 Department of Chemistry, University of Virginia, Charlottesville, VA 22904-431, USA. Correspondence and requests for materials should be addressed to S.R. (email: [email protected]) NATURE COMMUNICATIONS | (2018) 9:1267 | DOI: 10.1038/s41467-018-03630-0 | www.nature.com/naturecommunications 1 ARTICLE NATURE COMMUNICATIONS | DOI: 10.1038/s41467-018-03630-0 ransition metal complexes bearing terminal oxido 2− a (O , oxo) ligands are quite common.
    [Show full text]
  • H4O and Other Hydrogen-Oxygen Compounds at Giant-Planet Core Pressures
    H4O and other hydrogen-oxygen compounds at giant-planet core pressures Shuai Zhang,1, ∗ Hugh F. Wilson,1 Kevin P. Driver,1 and Burkhard Militzer1, 2 1Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA 2Department of Astronomy, University of California, Berkeley, California 94720, USA Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen compounds. We find that, at pressures beyond 14 Mbar, excess hydrogen is incorporated into the ice phase to form a novel structure with H4O stoichiometry. We also predict two new ground state structures, P 21=m and I4=mmm, for post- C2=m water ice. PACS numbers: 64.70.K-, 61.50.Ah, 62.50.-p, 96.15.Nd using density functional theory. In the AIRSS process, randomly generated unit cells are filled with randomly positioned atoms, and the structures are geometrically As one of the most abundant substances in the solar relaxed to the targeted pressure. Structures with com- system, water ice at high pressure [1, 2] is of fundamen- petitive enthalpy are picked out and re-evaluated with tal importance in planetary science [3]. Over the last more accurate thermodynamic calculations, from which two years, a significant effort has been devoted to finding the most stable structure can be determined. Although the ground-state structures of ice at the multimegabar the AIRSS is not guaranteed to find the most stable pressures corresponding to the cores of gas giant planets phase, it has achieved remarkable success in discovering (15-20 Mbar for Saturn and 40-60 Mbar for Jupiter).
    [Show full text]