期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 9, 页码 5074-5079出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp510597e
关键词
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资金
- Concrete Sustainability Hub at MIT
- Portland Cement Association (PCA)
- Office of Science of the U.S. Department of Energy
- National Science Foundation through Teragrid resources by TACC
Tricalcium silicate (Ca3SiO5) is heavily used in industry as it is the most predominant constituent in Portland cement clinkers. In this work, using ab-initio calculations, we assess the ability of a large selection of substitutions to modify the electronic structure in the M3 polymorph of tricalcium silicate. We demonstrate the relation between electronic structure, hybridization of the impurity orbitals, and charge transfer from impurity atoms to the bulk material. Our work suggests that charge localization upon introducing impurities can passivate the reactive sites and several such substitutions are identified.
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