The reversible splitting of H2 into protons and electrons is a key process in the metabolism of many prokaryotes and has been studied extensively in a wide range of bacteria and archaea. Environmental H2 is an energy source for aerobic H2 oxidizers, meth
The potential energy surface (PES) of H2 addition to the Ru═N bond of a model five-coordinate ruthenium amide (Ru═N), leading to an octahedral trans-Ru(H)2(diamine)(diphosphine) (HRu-NH) and subsequent acetophenone hydrogenation, is studied using M06 density functional theory methods. ...
Around the world, investments in renewable energy and hydrogen production, distribution, infrastructure and storage are skyrocketing. Governments are putting forth new regulations and subsidies that are spurring significant growth in domestic and regional H2 value chains and trade. New technologies are bein...
It is shown for the first time that the lowest energy bound states for HeH2+ and HeD2+ in three dimensions are doublets, with a splitting of 7.0 and 4.8 cm−1, respectively. Such a finding has profound implications for the interpretation of microwave and other spectra for the system....
a covalent bond between Ga4pand H1sorbital is established and the electrons transfer from the high-energy-level Ga4porbital to the low-energy-level4p-1shybrid orbital, leading the decrease of Bader charge to 1.66 e−for Ga atom on4porbital. Moreover, the charge density difference contour plot...
The role of kinetic energy in chemical binding The wavefunctions and various partitions of the energy are examined for a variety of small molecules (H 2 , H 3 , H 4 , HeH, HeH 2 , He 2 , LiH, and BH) in order to isolate the factors crucial for bond formation. We find that a ...
In their work, new possibility has been opened to manipulate directional bond breaking of molecules by strong field. Furthermore, they extended experimental measurement to vibrational and orbital resolved electron-nuclear sharing of photon energy for a multielectron CO system even by applying a multi...
The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinitydoi:10.1063/1.449929Potential energy surfaces... DW Schwenke,R Steckler,FB Brown,... - 《Journal of Chemical Physics》 被引量: 104发表: 1986年 The potential energy surface for the F...
For the collinear approach of N + to H 2, the 3Σ surface has no activation barrier and has a shallow well (ca. 1 eV). For perpendicular approach (C 2v symmetry) the 3B 2 state is of high energy, the 3A 2 state has a shallow well but as the bond angle increases the 3B 1 ...
Cuiping Zeng1,4, Luda Wang2, Xiaobo Yin2, Song Jin3, Anhuai Lu4 & Zhiyong Jason Ren1 Graphene oxide (GO) is an emerging material for energy and environmental applications, but it has been primarily produced using chemical processes involving high energy consumption and hazardous...