Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we explore the C-H-O phase diagram up to 400 GPa exploiting an evol...
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ftdatacite:10.48550/arxiv.1603.02425 2023-05-15T15:52:28+02:00 Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system Saleh, Gabriele Oganov, Artem R. 2016 https://dx.doi.org/10.48550/arxiv.1603.02425 https://arxiv.org/abs/1603.02425 unknown arXiv arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ Materials Science cond-mat.mtrl-sci FOS Physical sciences Preprint Article article CreativeWork 2016 ftdatacite https://doi.org/10.48550/arxiv.1603.02425 2022-04-01T11:34:54Z The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we explore the C-H-O phase diagram up to 400 GPa exploiting an evolutionary algorithm for crystal structure predictions along with ab initio calculations. Besides uncovering new stable polymorphs of high-pressure elements and known molecules, we predicted the formation of new compounds. A 2CH4:3H2 inclusion compound forms at low pressure and remains stable up to 215 GPa. Carbonic acid (H2CO3), highly unstable at ambient conditions, was predicted to form exothermically at mild pressure (about 1 GPa). As pressure rises, it polymerizes and, above 300 GPa, reacts with water to form orthocarbonic acid (H4CO4). This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron localization function distributions, and implications for general chemistry and planetary science are also discussed. Report Carbonic acid DataCite Metadata Store (German National Library of Science and Technology) |
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DataCite Metadata Store (German National Library of Science and Technology) |
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topic |
Materials Science cond-mat.mtrl-sci FOS Physical sciences |
spellingShingle |
Materials Science cond-mat.mtrl-sci FOS Physical sciences Saleh, Gabriele Oganov, Artem R. Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
topic_facet |
Materials Science cond-mat.mtrl-sci FOS Physical sciences |
description |
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we explore the C-H-O phase diagram up to 400 GPa exploiting an evolutionary algorithm for crystal structure predictions along with ab initio calculations. Besides uncovering new stable polymorphs of high-pressure elements and known molecules, we predicted the formation of new compounds. A 2CH4:3H2 inclusion compound forms at low pressure and remains stable up to 215 GPa. Carbonic acid (H2CO3), highly unstable at ambient conditions, was predicted to form exothermically at mild pressure (about 1 GPa). As pressure rises, it polymerizes and, above 300 GPa, reacts with water to form orthocarbonic acid (H4CO4). This unexpected high-pressure chemistry is rationalized by analyzing charge density and electron localization function distributions, and implications for general chemistry and planetary science are also discussed. |
format |
Report |
author |
Saleh, Gabriele Oganov, Artem R. |
author_facet |
Saleh, Gabriele Oganov, Artem R. |
author_sort |
Saleh, Gabriele |
title |
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
title_short |
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
title_full |
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
title_fullStr |
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
title_full_unstemmed |
Pressure-induced stabilization of carbonic acid and other compounds in the C-H-O system |
title_sort |
pressure-induced stabilization of carbonic acid and other compounds in the c-h-o system |
publisher |
arXiv |
publishDate |
2016 |
url |
https://dx.doi.org/10.48550/arxiv.1603.02425 https://arxiv.org/abs/1603.02425 |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_rights |
arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
op_doi |
https://doi.org/10.48550/arxiv.1603.02425 |
_version_ |
1766387647514673152 |