Knowledge Management System Of Guangzhou Institute of Geochemistry，CAS
Tse, Joshua S.1; Grant, James2; Skelton, Jonathan M.3; Gillie, Lisa J.1; Zhu, Runliang4,5 ; Pesce, Giovanni L.6; Ball, Richard J.7; Parker, Stephen C.2; Molinari, Marco1
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| Location of Artinite (Mg2CO3(OH)(2)& BULL;3H(2)O) within the MgO-CO2-H2O system using ab initio thermodynamics | |
| Source Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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| ISSN | 1463-9076 |
| 2023-07-12 | |
| Volume | 25Issue:27Pages:18011-18022 |
| DOI | 10.1039/d3cp00518f |
| Language | 英语 |
| WOS Research Area | Chemistry ; Physics |
| Abstract | The MgO-CO2-H2O system have a variety of important industrial applications including in catalysis, immobilisation of radionuclides and heavy metals, construction, and mineralisation and permanent storage of anthropogenic CO2. Here, we develop a computational approach to generate phase stability plots for the MgO-CO2-H2O system that do not rely on traditional experimental corrections for the solid phases. We compare the predictions made by several dispersion-corrected density-functional theory schemes, and we include the temperature-dependent Gibbs free energy through the quasi-harmonic approximation. We locate the Artinite phase (Mg2CO3(OH)(2)& BULL;3H(2)O) within the MgO-CO2-H2O phase stability plot, and we demonstrate that this widely-overlooked hydrated and carbonated phase is metastable and can be stabilised by inhibiting the formation of fully-carbonated stable phases. Similar considerations may apply more broadly to other lesser known phases. These findings provide new insight to explain conflicting results from experimental studies, and demonstrate how this phase can potentially be stabilised by optimising the synthesis conditions. |
| WOS ID | WOS:001018552800001 |
| Indexed By | SCI |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.gig.ac.cn/handle/344008/74381 |
| Collection | 中国科学院矿物学与成矿学重点实验室 |
| Corresponding Author | Gillie, Lisa J.; Parker, Stephen C.; Molinari, Marco |
| Affiliation | 1.Univ Huddersfield, Dept Chem, Queensgate, Huddersfield HD1 3DH, England 2.Univ Bath, Dept Chem, Bath BA2 7AY, England 3.Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, England 4.Chinese Acad Sci, CAS Key Lab Mineral & Metallogeny, Guangzhou 510640, Peoples R China 5.Chinese Acad Sci, Guangzhou Inst Geochem, Guangdong Prov Key Lab Mineral Phys & Mat, Guangzhou 510640, Peoples R China 6.Northumbria Univ, Dept Mech & Construct Engn, Newcastle Upon Tyne NE1 8ST, England 7.Univ Bath, Dept Architecture & Civil Engn, Bath BA2 7AY, England |
| Recommended Citation GB/T 7714 | Tse, Joshua S.,Grant, James,Skelton, Jonathan M.,et al. Location of Artinite (Mg2CO3(OH)(2)& BULL;3H(2)O) within the MgO-CO2-H2O system using ab initio thermodynamics[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(27):18011-18022. |
| APA | Tse, Joshua S..,Grant, James.,Skelton, Jonathan M..,Gillie, Lisa J..,Zhu, Runliang.,...&Molinari, Marco.(2023).Location of Artinite (Mg2CO3(OH)(2)& BULL;3H(2)O) within the MgO-CO2-H2O system using ab initio thermodynamics.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(27),18011-18022. |
| MLA | Tse, Joshua S.,et al."Location of Artinite (Mg2CO3(OH)(2)& BULL;3H(2)O) within the MgO-CO2-H2O system using ab initio thermodynamics".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.27(2023):18011-18022. |
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