Zhu X-C, Di D–R, Ma Ming–G, Shi Wei–Y, (2019) Stable isotopes in greenhouse gases from soil: a review of theory and application. Atmosphere 10:377
Article
Google Scholar
Erkaev NV, Scherf M, Thaller SE, Lammer H, Mezentsev AV, Ivanov VA, Mandt KE (2020) Escape and evolution of Titan’s N2 atmosphere constrained by 14N/15N isotope ratios. Mon Not R Astron Soc 500:2020–2035
Article
Google Scholar
Gou WX, Siebecker MG, Wang ZM, Li W (2018) Competitive sorption of Ni and Zn at the aluminum oxide/water interface: an XAFS study. Geochem Trans 19:9
Article
Google Scholar
Wang WZ, Wu ZQ, Huang F (2021) Equilibrium barium isotope fractionation between minerals and aqueous solution from first–principles calculations. Geochim Cosmochim Acta 292:64–77
Article
Google Scholar
Wang W, Geilert S, Wei HZ, Jiang SY (2021) Competition of equilibrium and kinetic silicon isotope fractionation during silica precipitation from acidic to alkaline pH solutions in geothermal systems. Geochim Cosmochim Acta 306:44–62
Article
Google Scholar
Labeyrie LJ (1974) New approach to surface seawater paleotemperatures using18O/16O ratios in silica of diatom frustules. Nature 248:40–42
Article
Google Scholar
Dai S, Li D, Ren D, Tang Y, Shao L, Song H (2004) Geochemistry of the late Permian No. 30 coal seam, Zhijin Coalfield of Southwest China: influence of a siliceous low-temperature hydrothermal fluid. Appl Geochem 19:1315–1330
Article
Google Scholar
Clayton RN, Epstein S (1961) The use of oxygen isotopes in high–temperature geological thermometry. J Geol 69:447–452
Article
Google Scholar
Klein RT, Lohmann KC, Thayer CW (1996) Bivalve skeletons record sea-surface temperature and δ18O via Mg/Ca and 18O/16O ratios. Geology 24:415
Article
Google Scholar
Mao JW, Zhang ZC, Zhang ZH, Du A (1999) Re–Os isotopic dating of molybdenites in the Xiaoliugou W (Mo) deposit in the northern Qilian mountains and its geological significance. Geochim Cosmochim Acta 63:1815–1818
Article
Google Scholar
Wan Y, Liu D, Wilde SA, Cao J, Chen B, Dong C, Song B, Du L (2010) Evolution of the Yunkai terrane, south China: evidence from shrimp zircon U-Pb dating, geochemistry and Nd isotope. J Asian Earth SCI 37:140–153
Article
Google Scholar
Zhang Z, Zuo R (2014) Sr–Nd–Pb isotope systematics of magnetite: implications for the genesis of Makeng Fe deposit, southern China. Ore Geol Rev 57:53–60
Article
Google Scholar
Ma YB, Bagas L, Xing SW, Zhang ST, Wang RJ, Li N, Zhang ZJ, Zou YF, Yang XQ, Wang Y (2016) Genesis of the stratiform Zhenzigou Pb–Zn deposit in the North China Craton: Rb–Sr and C-O–S–Pb isotope constraints. Ore Geol Rev 79:88–104
Article
Google Scholar
Zhang Y, Wen H, Zhu C, Fan H, Cloquet C (2018) Cadmium isotopic evidence for the evolution of marine primary productivity and the biological extinction event during the Permian-Triassic crisis from the Meishan section, South China. Chem Geol 481:110–118
Article
Google Scholar
Sun H, Xiao Y, Gao Y, Zhang G, Casey JF, Shen Y (2018) Rapid enhancement of chemical weathering recorded by extremely light seawater lithium isotopes at the Permian-Triassic boundary. Proc Natl Acad of Sci 115:3782–3787
Article
Google Scholar
Eiler JM (2011) Paleoclimate reconstruction using carbonate clumped isotope thermometry. Quat Sci Rev 30:3575–3588
Article
Google Scholar
Rustad JR, Dixon DA (2009) Prediction of iron-isotope fractionation between hematite (α–Fe2O3) and ferric and ferrous iron in aqueous solution from density functional theory. J Phys Chem A 113:12249–12255
Article
Google Scholar
Rustad JR, Yin QZ (2009) Iron isotope fractionation in the Earth’s lower mantle. Nat Geosci 2:514–518
Article
Google Scholar
Rustad JR, Casey WH, Yin QY, Bylaska E, Felmy AR, Bogatko SA, Jackson VE, Dixon DA (2010) Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals. Geochim Cosmochim Acta 74:6301–6323
Article
Google Scholar
Rustad JR, Nelmes SL, Jackson VE, Dixon DA (2008) Quantum-chemical calculations of carbon–isotope fractionation in CO2(g), aqueous carbonate species, and carbonate minerals. J Phys Chem A 112:542–555
Article
Google Scholar
Liu Y (2013) On the test of a new volume variable cluster model method for stable isotopic fractionation of solids: equilibrium Mg isotopic fractionations between minerals and solutions. In: Abstracts of the Goldschmidt conference (Vol. 1632)
He H-T, Liu Y (2015) Si isotope fractionations during the precipitation of quartz and the adsorption of H4SiO4(aq) on Fe(III)–oxyhydroxide surfaces. Chin J Geochem 34:459–468
Article
Google Scholar
He H-T, Zhang ST, Zhu C, Liu Y (2016) Equilibrium and kinetic Si isotope fractionation factors and their implications for Si isotope distributions in the Earth’s surface environments. Acta Geochim 35:15–24
Article
Google Scholar
Gao CH, Cao XB, Liu Q, Yang YH, Zhang ST, He YY, Tang M, Liu Y (2018) Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions. Chem Geol 488:62–75
Article
Google Scholar
He H-T, Xing L–C, Qin S–J, Ji X–Y, Sun P–F, (2020) Equilibrium Cd isotopic fractionation between Cd(OH)2(s), apatite, adsorbed Cd2+, and Cd2+(aq): Potential application of δ114Cd in evaluating the effectiveness of Cd–contamination remediation. Geochem J 54:289–297
Article
Google Scholar
Zhang JX, Liu Y (2018) Zinc isotope fractionation under vaporization processes and in aqueous solutions. Acta Geochim 37:27–39
Google Scholar
Li X, Liu Y (2015) A theoretical model of isotopic fractionation by thermal diffusion and its implementation on silicate melts. Geochim Cosmochim Acta 154:18–27
Article
Google Scholar
Zhang J (2021) Equilibrium sulfur isotope fractionations of several important sulfides. Geochem J 55:135–147
Article
Google Scholar
Fujii T, Moynier F, Albarède B-T, F, (2014) Density functional theory estimation of isotope fractionation of Fe, Ni, Cu, and Zn among species relevant to geochemical and biological environments. Geochim Cosmochim Acta 140:553–576
Article
Google Scholar
Li XF, Zhao H, Tang M, Liu Y (2009) Theoretical prediction for several important equilibrium Ge isotope fractionation factors and geological implications. Earth Planet Sci Lett 287:1–11
Article
Google Scholar
Wu F, Qin T, Li XF, Liu Y, Huang JH, Wu ZQ, Huang F (2015) First–principles investigation of vanadium isotope fractionation in solution and during adsorption. Earth Planet Sci Lett 426:216–224
Article
Google Scholar
Ducher M, Blanchard M, Balan E (2018) Equilibrium isotopic fractionation between aqueous Zn and minerals from first–principles calculations. Chem Geol 483:342–350
Article
Google Scholar
Blanco MA, Francisco E, Luana V (2004) GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput Phys Commun 158:57–72
Article
Google Scholar
Shang SL, Wang Y, Kim D, Liu ZK (2010) First–principles thermodynamics from phonon and Debye model: application to Ni and Ni3Al. Comput Mater Sci 47:1040–1048
Article
Google Scholar
Vinet P, Ferrante J, Smith JR, Rose JH (1986) A universal equation of state for solids. J Phys C 19:L467–L473
Article
Google Scholar
Vinet P, Smith JR, Ferrante J, Rose JH (1987) Temperature effects on the universal equation of state of solids. Phys Rev B 35:1945–1953
Article
Google Scholar
Liu WT, Shen YR (2008) Surface Vibrational Modes of α–Quartz (0001) probed by sum–frequency spectroscopy. Phys Rev Lett 101:016101
Article
Google Scholar
Tang C, Zhu J, Zhou Q, Wei J, Zhu R, He H (2014) Surface heterogeneity of SiO2 polymorphs: an XPS investigation of α–Quartz and α–Cristobalite. J Phys Chem C 118:26249–26257
Article
Google Scholar
Hazen RM, Finger LW, Hemley RJ, Mao HK (1989) High–pressure crystal chemistry and amorphization of α–quartz. Solid State Commun 72:507–511
Article
Google Scholar
Paquette J, Reeder RJ (1990) Single–crystal X–ray structure refinements of two biogenic magnesian calcite crystals. Am Mineral 75:1151–1158
Google Scholar
Wilson RM, Elliot JC, Dowker SEP (1999) Rietveld refinement of the crystallographic structure of human dental enamel apatites. Am Mineral 84:1406–1414
Article
Google Scholar
Fleet ME, Liu XY, Pan YM (2000) Rare–earth elements in chlorapatite [Ca10(PO4)6Cl2]: uptake, site preference, and degradation of monoclinic structure. Am Mineral 85:1437–1446
Article
Google Scholar
Zhu SD, Khan MA, Wang FY, Bano Z, Xia MZ (2020) Rapid removal of toxic metals Cu2+ and Pb2+ by amino trimethylene phosphonic acid intercalated layered double hydroxide: a combined experimental and DFT study. Chem Eng J 392:123711
Article
Google Scholar
Xiang YL, Xiang YX, Jiao YR, Wang LP (2019) Surfactant–modified magnetic CaFe–layered double hydroxide for improving enzymatic saccharification and ethanol production of Artemisia ordosica. Renew Energ 138:465–473
Article
Google Scholar
Yang F, Zhang SS, Sun YQ, Tsang DCW, Cheng K, Ok YS (2019) Assembling biochar with various layered double hydroxides for enhancement of phosphorus recovery. J Hazard Mater 365:665–673
Article
Google Scholar
Costa DG, Rocha AB, Diniz R, Souza WF, Chiaro SSX, Leitão AA (2010) Structural model proposition and thermodynamic and vibrational analysis of hydrotalcite-like compounds by DFT calculations. J Phys Chem C 114:14133–14140
Article
Google Scholar
Ignatov I, Mosin O (2014) Mathematical models describing water clusters as interaction among water molecules. distributions of energies of hydrogen bonds. J Med Physiol Biophys 3:48–70
Google Scholar
Kihara K (1990) An X–ray study of the temperature dependence of the quartz structure. Eur J Mineral 2:63–77
Article
Google Scholar
McLean AD, Chandler GS (1980) Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. J Chem Phys 72:5639–5648
Article
Google Scholar
Blaudeau JP, McGrath MP, Curtiss LA, Radom L (1997) Extension of Gaussian–2 (G2) theory to molecules containing third–row atoms K and Ca. J Chem Phys 107:5016–5021
Article
Google Scholar
Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270–283
Article
Google Scholar
Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations–potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310
Article
Google Scholar
Wadt WR, Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284–298
Article
Google Scholar
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE Jr, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Comperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09 (Revision C01). Gaussian Inc Wallingford.
Wong MW, Wiberg KB, Frisch MJ (1995) Ab initio calculation of molar volumes: comparison with experiment and use in solvation models. J Comput Chem 16:385–394
Article
Google Scholar
Till MS, Ullmann GM (2010) McVol–A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm. J Mol Model 16:419–429
Article
Google Scholar
Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) Properties of atoms in molecules: atomic volumes. J Am Chem Soc 109:7968–7979
Article
Google Scholar
Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592
Article
Google Scholar
Bigeleisen J, Mayer MG (1947) Calculation of equilibrium constants for isotopic exchange reactions. J Chem Phys 15:261–267
Article
Google Scholar
Urey HC (1947) The thermodynamic properties of isotopic substances. J Chem Soc 85:562–581
Article
Google Scholar
Liu Q, Tossell JA, Liu Y (2010) On the proper use of the Bigeleisen–Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim Cosmochim Acta 74:6965–6983
Article
Google Scholar
Redlich O (1935) Eine allgemeine beziehung zwischen den schwingungsfrequenzen isotoper molekeln. Z Phys Chem B 28:371–382
Article
Google Scholar
Richet P, Bottinga Y, Javoy M (1977) Review of hydrogen, carbon, nitrogen, oxygen, sulfur, and chlorine stable isotope fractionation among gaseous molecules. Annu Rev Earth Planet Sci 5:65–110
Article
Google Scholar
Purton J, Jones R, Heggie M, Öberg S, Catlow CRA (1992) LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect. Phys Chem Miner 18:389–392
Article
Google Scholar
Bailey EH, Mosselmans JFW, Young SD (2005) Time–dependent surface reactivity of Cd sorbed on calcite, hydroxylapatite and humic acid. Mineral Mag 69:563–575
Article
Google Scholar
Hata M, Okada K, Iwai S, Akao M, Aoki H (1978) Cadmium hydroxyapatite. Acta Crystallogr Sect B: Struct Sci 34:3062–3064
Article
Google Scholar
Ducher M, Blanchard M, Balan E (2016) Equilibrium zinc isotope fractionation in Zn–bearing minerals from first–principles calculations. Chem Geol 443:87–96
Article
Google Scholar
Méheut M, Lazzeri M, Balan E, Mauri F (2007) Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first–principles density-functional theory. Geochim Cosmochim Acta 71:3170–3181
Article
Google Scholar
Hamann DR (1996) Generalized gradient theory for silica phase transitions. Phys Rev Lett 76:660–663
Article
Google Scholar
Son SB, Newton AG, Jo KN, Lee JY, Kwon KD (2019) Manganese speciation in Mn–rich CaCO3: a density functional theory study. Geochim Cosmochim Acta 248:231–241
Article
Google Scholar
Dompablo ME, Fernández MA, Fernández L (2015) Computational investigation of the influence of tetrahedral oxoanions (sulphate, selenate and chromate) on the stability of calcium carbonate polymorphs. RSC Adv 5:59845–59852
Article
Google Scholar
Sailuam W, Phacheerak K, Bootchanont A, Fongkaew I, Limpijumnong S (2020) Elastic and mechanical properties of hydroxyapatite under pressure: a first–principles investigation. Compu Condens Matter 24:e00481
Article
Google Scholar
Bhat SS, Waghmare UV, Ramamurty U (2014) First-principles study of structure, vibrational, and elastic properties of stoichiometric and calcium-deficient hydroxyapatite. Cryst Growth Des 14:3131–3141
Article
Google Scholar
Méheut M, Lazzeri M, Balan E, Mauri F (2009) Structural control over equilibrium silicon and oxygen isotopic fractionation: a first–principles density-functional theory study. Chem Geol 258:28–37
Article
Google Scholar
Dupuis R, Benoit M, Nardin E, Méheut M (2015) Fractionation of silicon isotopes in liquids: the importance of configurational disorder. Chem Geol 396:239–254
Article
Google Scholar
Dai S, Chou C-L, Yue M, Luo K, Ren D (2005) Mineralogy and geochemistry of a Late Permian coal in the Dafang Coalfield, Guizhou, China: influence from siliceous and iron-rich calcic hydrothermal fluids. Int J Coal Geol 61:241–258
Article
Google Scholar
Douthitt C (1982) The geochemistry of the stable isotopes of silicon. Geochim Cosmochim Acta 46:1449–1458
Article
Google Scholar
Ding T, Jiang S, Wan D, Li Y, Li J, Song H, Liu Z, Lao X (1996) Silicon Isotope Geochemistry. Geological Publishing House, Beijing
Google Scholar
Opfergelt S, Burton KW, Pogge von Strandmann PAE, Gislason SR, Halliday AN (2013) Riverine silicon isotope variations in glaciated basaltic terrains: implications for the Si delivery to the ocean over glacial–interglacial intervals. Earth Planet Sci Lett 369–370:211–219
Article
Google Scholar
Geilert S, Vroon PZ, Keller NS, Gudbrandsson S, Stefansson A, van Bergen MJ (2015) Silicon isotope fractionation during silica precipitation from hot–spring waters: evidence from the Geysir geothermal field. Geochim Cosmochim Acta 164:403–427
Article
Google Scholar
De La Rocha CL, Brzezinski MA, DeNiro MJ (2000) A first look at the distribution of the stable isotopes of silicon in natural waters. Geochim Cosmochim Acta 64:2467–2477
Article
Google Scholar
O’Reilly C, Parnell J (1999) Fluid flow and thermal histories for Cambrian-Ordovician platform deposits, New York: evidence from fluid inclusion studies. Geol Soc Am Bull 111:1884–1896
Article
Google Scholar
Kita I, Taguchi S, Matsubaya O (1985) Oxygen isotope fractionation between amorphous silica and water at 34–93 °C. Nature 314:83–84
Article
Google Scholar
Sharp ZD, Gibbons JA, Maltsev O, Atudorei V, Pack A, Sengupta S, Shock EL, Knauth LP (2016) A calibration of the triple oxygen isotope fractionation in the SiO2–H2O system and applications to natural samples. Geochim Cosmochim Acta. https://doi.org/10.1016/j.gca.2016.04.047
Article
Google Scholar
Clayton RN (1972) Oxygen isotope exchange between quartz and water. J Geophys Res 77:3057
Article
Google Scholar
Matthews A, Beckinsale RD (1979) Oxygen isotope equilibration systematics between quartz and water. Am Mineral 64:232–240
Google Scholar
Matsuhisa Y, Goldsmith JR, Clayton RN (1978) Mechanisms of hydrothermal crystallization of quartz at 250 °C and 15 kbar. Geochim Cosmochim Acta 42:173–182
Article
Google Scholar
Matsuhisa Y, Goldsmith JR, Clayton RN (1979) Oxygen isotopic fractionation in the system quartz–albite–anorthite–water. Geochim Cosmochim Acta 43:1131–1140
Article
Google Scholar
Matthews A, Goldsmith JR, Clayton RN (1983) On the mechanisms and kinetics of oxygen isotope exchange in quartz and feldspars at elevated temperatures and pressures. Geol Soc Am Bull 94:396–412
Article
Google Scholar
Hu G, Clayton RN (2003) Oxygen isotope salt effects at high pressure and high temperature and the calibration of oxygen isotope geothermometers. Geochim Cosmochim Acta 67:3227–3246
Article
Google Scholar
Pollington AD, Kozdon R, Anovitz LM, Bastian Georg R, Spicuzza MJ, Valley JW (2016) Experimental calibration of silicon and oxygen isotope fractionations between quartz and water at 250 °C by in situ microanalysis of experimental products and application to natural samples. Chem Geol 421:127–142
Article
Google Scholar
Komárek M, Ratié G, Vaňková Z, Šípková A, Chrastný V (2021) Metal isotope complexation with environmentally relevant surfaces: opening the isotope fractionation black box. Crit Rev Environ Sci Technol. https://doi.org/10.1080/10643389.2021.1955601
Article
Google Scholar
Gou WX, Li W, Ji JF, Li WQ (2018) Zinc isotope fractionation during sorption onto Al Oxide: atomic level understanding from EXAFS. Environ Sci Technol 52:9087–9096
Article
Google Scholar
Pokrovsky OS, Viers J, Freydier R (2005) Zinc stable isotope fractionation during its adsorption on oxides and hydroxides. J Colloid Interface Sci 291:192–200
Article
Google Scholar
Horner TJ, Rickaby REM, Henderson GM (2011) Isotopic fractionation of cadmium into calcite. Earth Planet Sci Lett 312:243–253
Article
Google Scholar
Xie XJ, Yan L, Li JX, Guan LR, Chi ZY (2020) Cadmium isotope fractionation during Cd–calcite coprecipitation: insight from batch experiment. Sci Total Environ 760:143330
Article
Google Scholar