Key words:cluster Co3FeP;density functional theory;thermodynamic stability;frontier orbital theory;catalytic hydrogen evolution ㊀㊀近年来,非晶态合金由于其自身的优良特性,受到了越来越多研究人员的关注,并逐渐成为新的研究热点㊂在Xu[1]等人关于铁基磷化物催化析氢的进步和前景研究中,Co-Fe-P三元体系在催 ...
(c)Use the axes shown to draw an orbital box diagram for any excited state configuration of this atom. Include subshell labels, e.g.1s,etc. (d)In the excited state diagram(part c)how many orbitals contain unpaired electrons? ...
The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [Re(CO) 3(dppt)Cl] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title ...
The effects of hydrostatic pressure of SrTcO3 are investigated by means of generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method within the framework of density functional theory (DFT). Magnetic phase diagrams and structural parameters of SrTcO3 as a ...
1. While the model of Wang and Ran assumed an s-orbital 24, here we consider a [Math Processing Error]d1 configuration for [Math Processing Error]X= Ti ([Math Processing Error]t2g [Math Processing Error]1) and an [Math Processing Error]eg [Math Processing Error]1 for [Math Processing...
According to the Pourbaix diagram48 and a previous B1.54 V can be attributed CoOx to the study27, the Co3 þ /Co4 þ redox redox feature at transition, whereas the feature at about B1.4 V is consistent with a ab cd (440) (511) (400) (111) (220) (311) Figure 1 | ...
Orbital Overlapping: Orbital overlapping refers to the interaction of atomic orbitals from different atoms to form covalent bonds in a molecule. When two or more atoms come close together, the electrons in their atomic orbitals can interact and overlap, leading to ...
Co3V 2O8 is a spin- 3/2 system on a Kagomé staircase and is known to undergo two magnetic phase transitions between 6 and 11 K. The H – T phase diagram of Co3V 2O8 derived by magnetization measurements on a single crystal is presented. Additionally both ordered magnetic structures ...
Figure 9. Schematic diagram of pore distribution over the CeO2/Co3O4 catalysts: (A) CeO2/Co3O4 (1:1 and 1:2); (B) CeO2/Co3O4 (1:3~1:6); (C) CeO2/Co3O4 (1:8). Reproduced with permission from S. Zeng, Influence of pore distribution on catalytic performance over inverse...
On the basis of a band structure energy partitioning scheme, i.e., rewriting the band structure energy as a sum of orbital pair contributions, we derive what is to be defined as crystal orbital Hamilton populations (COHP). In particular, a COHP(E) diagram indicates bonding, nonbonding, ...