When the heat of adsorption is the same on different metals the O(1s) binding energy is also the same. It is suggested that π bonding (back donation) is the major contribution to the M-CO bond. Correlation of the binding energy with the heat of adsorption suggests that, at 295 K, ...
This proposed mechanism is supported by in situ surface-enhanced Fourier-transform infrared spectroscopy and our simulation of PCET kinetics based on computed proton vibrational wavefunctions at the hydrogen-bonding interface. These findings highlight opportunities for using non-covalent interactions between...
If a particularly large chemical shift is observed, it could be due to O-Fx bonding. A big loss feature is often observed to higher binding energy of the main O1s peak.General comments Oxygen will always be present on samples exposed to the atmosphere, either due to adventitious ...
The oxygen evolution reaction (OER) is a key process in electrochemical energy conversion devices. Understanding the origins of the lattice oxygen oxidation mechanism is crucial because OER catalysts operating via this mechanism could bypass certain limi
By modifying the bonding energy between adsorptive intermediates and metal–oxygen bonds, which are significantly dependent on the distribution and diffusion of various oxygen species, the distribution of products can be modulated. 3.3 Oxygen carrier deactivation The deactivation of oxygen carriers remains ...
(Fig.5a). In an octahedrally coordinated field, thedorbitals split into twoegorbitals at the higher energy level and threet2gorbitals at lower energy level. Theegdoublets have strong overlap with O 2porbitals and generateσ-bondingandσ*-antibondingstates. Whereas, thet2gtriplets demonstrate ...
A bond-order/bond-length relation for carbon—oxygen bonds based on molecular orbital theory is proposed and compared with a bond-energy/bond-length relation based on thermochemical calculations. A reinterpretation of the electronic structure of furan based on the bond-order/bond-length/bond-energy ...
2008,Chemical Bonding at Surfaces and Interfaces Li, Yadong Tsinghua University, Beijing, China Citations 118,428 h-index 181 Publications 117 Zhang, Qiang Tsinghua University, Beijing, China Citations 104,692 h-index 169 Publications 305
We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, P.; Caffarel, M. J. ...
matrix to avoid the contribution of the LOER. Simultaneously, the coordination environment of single-atomic Ru can be tailored to engineer its electronic properties with the optimized oxygen intermediates bonding energy. The so-called metal-nitrogen-carbon-based (M-N-C) single-atom catalysts with ...