Theoretical study of a CuCo dual-atom catalyst for nitrogen fixation
Miaomiao Han1, Yu Zhang1, Chenyu Zhang1
1School of Science, Huzhou University Huzhou Zhejiang 313000 China mmhan@zjhu.edu.cn.
Abstract:
Developing low-cost catalysts for highly efficient nitrogen reduction reaction (NRR) in industrial applications is a great challenge. Dual-atom catalysts (DACs) have also aroused scientific interest as potential NRR catalysts due to their possible higher activity and atom utilization than single atom catalysts. Using density functional theory, we have investigated the NRR performances of heteronuclear CuCo DACs with different coordination configurations. Comparisons with the possible Cu or Co SACs and homonuclear dual-atom catalysts for the NRR performance were also made. We find that O-CuCo-N DAC has superior NRR performance, where the NRR easily takes place through the alternating pathway from the side-on N2 adsorption mode and the potential limiting step is the first hydrogenation step (*NN* → *NHN*) with a Gibbs free energy change of 0.55 eV. The good activity of O-CuCo-N DAC benefits from the regulation provided by Cu and the coordination environment. In addition, O-CuCo-N DAC also exhibits good selectivity and durability.
More Related Videos
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
11:58Synthesis and Functionalization of Nitrogen-doped Carbon Nanotube Cups with Gold Nanoparticles as Cork Stoppers
Published on: May 13, 2013
Related Concept Videos
Catalysis
Inorganic Nitrogen Assimilation
The Nitrogen Cycle
Overview of Nitrogen Metabolism
The largest pool of nitrogen available in the terrestrial ecosystem is gaseous nitrogen (N2) from the air, but this...
Carbon-dioxide Fixation
Rate-Determining Steps
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
