… Abstract: … Transforming chemical energy in ammonia into electrical energy directly by … to
its low performance, which is limited by slow kinetics in AOR, high price of noble metals, catalyst …

… Application of variational transition-state theory and analysis of the kinetic isotope effects …
ab initio potential energy surface for the abstraction and exchange channels of the H+CH4 …

… in the production of hydrogen, hydrogen peroxide, ammonia, … is often limited by the slow
kinetics of the oxygen evolution … of 500 K with the Vienna Ab initio Simulation Package (VASP). …

… were performed using the Vienna ab initio simulation package (… ammonia, which can be
hydrolyzed to produce H + and NH3·… Furthermore, in order to evaluate the reaction kinetics of the …

… precursor at 900C for 3 h in flowing NH3. The residual carbon and … RhB and (b) kinetics of
RhB degradation on TiO2 and h-BN/TiO2 … Efficient iterative schemes for ab initio total-energy …

… where j, jK and jD are the measured current density, kinetic current density … N co-doping
using Na2B4O7 and NH3·H2O as electrolyte was effective. … A consistent and accurate ab initio …

… He/NH3 mixture (v∶v=2∶1, 75 mL/min) for 2 h at 800 C with a heating rate of 5 C/min to
obtain a black carbonized … employed to analyse the ORR kinetics as the follows, where J is …

… Abstract: Inducing the classic strong metal-support interaction … plane-wave basis sets with a
kinetic energy 3 cutoff of 400 eV. The … Efficient iterative schemes for ab initio total- 101 energy …

… 和HzO ,还有少量的COz 和NH3 ,并且发现, 在模拟过程中形成… Non-isothermal kinetic studies
on thermal decomposition of … The theoretical studies on energetic materials using ab initio …

… ) as implemented in the Vienna ab initio simulation package (… and diffusion kinetics of O2 on
the Fe@NCNT surface, we … were made by treating the CNTs in ammonia flow at 900C for the …