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Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface
Geng, Ming1,2; Jonsson, Hannes3,4
2019-01-10
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume123Issue:1Pages:464-472
AbstractThe stability of possible termination structures for the (010) surface of forsterite, Mg2SiO4, is studied using a density functional theory (DFT)-based thermodynamic approach. The DFT calculations are used to estimate the surface Gibbs free energy of various surface structures and compare their stability as a function of the chemical environment. Among nine possible terminations, the SiO-II, M2, and O-II terminations are found to be most stable as conditions range from Mg-poor to Mg-rich. This relative stability order remains the same at elevated temperatures. The surface phase diagram obtained provides ground for further theoretical studies of chemical processes on forsterite surfaces in terrestrial planets.
DOI10.1021/acs.jpcc.8b09047
Funding OrganizationNational Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences
WOS KeywordINITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; INNER SOLAR-SYSTEM ; CONTAINING DEFECTS ; WATER ; ADSORPTION ; SIMULATION ; ORIGIN
Language英语
Funding ProjectNational Science Foundation of China[41503060] ; National Science Foundation of China[41590620] ; Strategic Priority Research Program (B) of Chinese Academy of Sciences[XDB18000000] ; Strategic Priority Research Program (B) of Chinese Academy of Sciences[XDB10020301]
Funding OrganizationNational Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; National Science Foundation of China ; National Science Foundation of China ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000455561100048
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iggcas.ac.cn/handle/132A11/90199
Collection地球与行星物理院重点实验室
Corresponding AuthorGeng, Ming
Affiliation1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Earth Sci, Beijing 100029, Peoples R China
3.Univ Iceland, Fac Phys Sci, IS-107 Rekjavik, Iceland
4.Tech Univ Denmark, Dept Energy Convers & Storage, DK-2800 Lyngby, Denmark
Recommended Citation
GB/T 7714
Geng, Ming,Jonsson, Hannes. Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(1):464-472.
APA Geng, Ming,&Jonsson, Hannes.(2019).Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface.JOURNAL OF PHYSICAL CHEMISTRY C,123(1),464-472.
MLA Geng, Ming,et al."Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface".JOURNAL OF PHYSICAL CHEMISTRY C 123.1(2019):464-472.
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