期刊
CHEMICAL PHYSICS LETTERS
卷 514, 期 4-6, 页码 187-195出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.08.063
关键词
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资金
- Office of Basic Energy Sciences, Office of Science, US Department of Energy through Lawrence Berkeley National Laboratory's Chemical Sciences Division [DE-AC02-05CH11231]
- NSF [CHE-0840505]
- Office of Civilian Radioactive Waste Management
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [840505] Funding Source: National Science Foundation
The dissolution of carbon dioxide in water and the ensuing hydrolysis reactions are of profound importance for understanding the behavior and control of carbon in the terrestrial environment. The first X-ray absorption spectra of aqueous carbonate have been measured at three different pH values to characterize the evolution of electronic structure of carbonate, bicarbonate, carbonic acid and dissolved CO2. The corresponding carbon K-edge core-level spectra were calculated using a first-principles electronic structure approach which samples molecular dynamics trajectories. Measured and calculated spectra are in excellent agreement. Each species exhibits similar, but distinct, spectral features which are interpreted in terms of the relative C-O bond strengths, molecular configuration, and hydration strength. (C) 2011 Elsevier B. V. All rights reserved.
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