系统对比了一系列含不同取代基的对苯醌衍生物(四氟对苯醌,2,5-二氯对苯醌,对苯醌,2,5-二甲基对苯醌,2,5-二叔丁基对苯醌,2,5-二甲氧基对苯醌)的电化学还原/氧化行为,以及它们在CO2气氛下的变化。结合DFT计算健级(Laplacian bond order),发现电化学还原的醌类分子与CO2反应后能够显著削弱CO2分子中C=O键,...
第二章分子结构 2-1画出O 2 、H 2 O 2 、CO、CO 2 、NCl 3 、SF 4 的路易斯结构式。不要忘记标出孤 对电子和分子的总电子数。 解:O 2 :共12eH 2 O 2 : 共14e CO:共10e︰C≡O︰CO 2 :共16e NCl 3 :共26eSF 4 :共34e 2-2画出硫酸根各共振体的结构式。 解:BondOrder:theaverage...
The mechanisms of methanol synthesis from CO and CO2 on Cu(111) and Pd(111) have been analyzed using the BOC-MP (bond-order-conservation-Morse-potential) approach. The analysis was based on calculations of the heats of chemisorption, Q, for all adsorbed species and the activation barriers, ...
Bond S, Eberhardt M (2013) Accounting for unobserved heterogeneity in panel time series models. University of Oxford, Mimeo, Nuffield College Google Scholar Boutabba MA (2014) The impact of financial development, income, energy and trade on carbon emissions: evidence from the Indian economy. Eco...
(RWGS) and inhibits the coking formation to prolong the lifetime of catalysts via the reverse Boudouard reaction. An effective catalyst should selectively activate the C–H bond but suppress the C–C cleavage. However, to prepare such a catalyst remains challenging. Chromium-based catalysts are ...
Uncertainty due to infectious diseases and stock–bond correlation. Econometrics 9(2), 17 (2021). Article Google Scholar Ye, L. & Zhang, X. Nonlinear Granger causality between health care expenditure and economic growth in the OECD and major developing countries. Int. J. Environ. Res. ...
The absorption of carbon dioxide (CO 2 ) in phosphorous-based ionic liquids was studied theoretically by the molecular modeling ab initio density functional theory (dispersion-corrected B3LYP) and second-order Mller-Plesset perturbation methods. Several types of phosphate- and phosphite-based anions we...
a double bond between C4 and C5 at the opposite side of the ring and a weak delocalization in the central region9,10. This would enable the cations to extract and stabilize electrons. Thus, it could be deduced that when using imidazolium IL as the surface modifier for a semiconductor, the...
Additionally, DFT calculations suggest that any residual sub-surface oxide present may exert a strain on the metallic copper surface, leading to a significantly reduced activation barrier toward C–C bond formation. There might also be local increase in the CO concentration due to oscillation of ...
Carbon capture and storage (CCS) is a key technology to mitigate the environmental impact of carbon dioxide (CO2) emissions. An understanding of the potential trapping and storage mechanisms is required to provide confidence in safe and secure CO2 geolog