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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
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号123期号:1页码:464-472
摘要The 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
资助者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 ; 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
关键词[WOS]INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; INNER SOLAR-SYSTEM ; CONTAINING DEFECTS ; WATER ; ADSORPTION ; SIMULATION ; ORIGIN
语种英语
资助项目National 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]
资助者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 ; 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研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号WOS:000455561100048
出版者AMER CHEMICAL SOC
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文献类型期刊论文
条目标识符http://ir.iggcas.ac.cn/handle/132A11/90199
专题地球与行星物理院重点实验室
通讯作者Geng, Ming
作者单位1.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
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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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