2026-06-29T02:45:09Zhttps://docta.ucm.es/rest/oai/request
oai:docta.ucm.es:20.500.14352/725622026-01-17T01:04:04Zcom_20.500.14352_14col_20.500.14352_15
Docta Complutense author Pimentel Guerra, Carlos author Pina Martínez, Carlos Manuel author Sainz Díaz, Ignacio 2023-06-22T12:27:46Z 2023-06-22T12:27:46Z 2022-09-27 Pimentel, Carlos, et al. «New Insights into Dolomite and Dolomite-Analogue Structures from First Principles Calculations». ACS Earth and Space Chemistry, vol. 6, n.o 10, octubre de 2022, pp. 2360-67. DOI.org (Crossref), https://doi.org/10.1021/acsearthspacechem.2c00100 2472-3452 10.1021/acsearthspacechem.2c00100 https://hdl.handle.net/20.500.14352/72562 https://doi.org/10.1021/acsearthspacechem.2c00100 Norsethite, BaMg(CO3)2, is a mineral with a structure analogous to dolomite, CaMg(CO3)2, which can be readily synthesized at room temperature. Therefore, norsethite and other carbonates with a norsethite structure have been used to investigate the possible formation mechanisms of dolomite under ambient conditions. In this work, the crystal structures of dolomite, norsethite, and norsethite-like structures (i.e., PbMg(CO3)2, SrMg(CO3)2, and the newly proposed structure of RaMg(CO3)2) have been studied at an atomic scale by means of calculations based on density functional theory (DFT). The energies of these carbonates and precursors calculated have been compared to obtain the relative energies of these double carbonates. We found that norsethite and RaMg(CO3)2 have the lowest relative energies, indicating that these phases must be relatively easy to synthesize under ambient conditions. Differently, PbMg(CO3)2, SrMg(CO3)2, and dolomite, have much higher relative energies, indicating that their synthesis is more difficult. Our calculations are consistent with the results of the synthesis experiments reported to date. Furthermore, our theoretical results open the door to future experimental works on the synthesis of double carbonates aimed at obtaining RaMg(CO3)2 and SrMg(CO3)2. eng New Insights into Dolomite and Dolomite-Analogue Structures from First Principles Calculations journal article URL https://docta.ucm.es/bitstreams/891ea499-8cb9-4e7f-ae40-0de269a48541/download File MD5 6602df2dd110e792dee7fda5a78f8974 2876622 application/pdf New Insights_VoR.pdf URL https://docta.ucm.es/bitstreams/7e601dde-43a3-451e-bd86-bf86c8d121f7/download File MD5 cc967b3cff5480b24b00794b8d69d781 1031706 application/pdf New Insights into Dolomite_AM.pdf URL https://docta.ucm.es/bitstreams/385b3230-8b6e-4ad1-b8d2-af16bf88b432/download File MD5 8fe8c5bfa14a0f59166cf38f76b4d7e3 52222 text/plain New Insights into Dolomite and Dolomite-Analogue Structures from First Principles Calculations (1).pdf.txt