Theoretical Perspectives on the Modulation of Carbon on Transition-Metal Catalysts for Conversion of Carbon-Containing Resources

Abstract

At present, the catalytic conversion of carbon-containing resources remains a major challenge faced during the economic growth and energy mix adjustment around the world. The development of catalysts with high efficiency for the conversion of carbon-containing resources is one of the major solutions to the energy and environmental problems. During these conversion processes, carbon plays an essential role in the sense that it is not only the key element in the reactions but may also cause the modification of the chemical nature of the catalysts. Notably, comprehension of the structure−performance relationship of catalytic materials is the basis for catalyst development. In particular, the modulating role of carbon on the catalyst structures during the conversion of carbon-containing resources has attracted increasing attention. In the past five years, we have systematically studied the modulation of Fe-, Co-, Ni-, and Mo-based catalysts by carbon using theoretical approaches. In this review, with a focus on the active phases, morphologies, surface structures, electronic properties, and catalytic performances of transition-metal catalysts (Fe, Co, Ni, Mo, and other transition metals), the modulation of these catalysts by carbon will be summarized to shed light on the question of how to tune the behavior of carbon in terms of catalyst carburization and carbon-related surface reactions. This review provides systematic and fundamental information for the further design and development of catalysts for the conversion of carbon-containing resources.

DFT Investigation of Single Metal Atom-Doped 2D MA2Z4 Materials for NO Electrocatalytic Reduction to NH3

“…For the selection of a single atom, the common transition metals were considered due to the existence of good catalytic performance in the NORR or other reactions, including Au, Co, Cr, Cu, Fe, Mo, Pd, Pt, Rh, Ru, Ti, V, and W. 1,37 These metals were randomly matched with the previously selected MA 2 Z 4 to form new TM 1 /MA 2 Z 4 where every element of them needs to be involved as much as possible. The criterion of selection ensures that every common transition metal listed in our paper is randomly combined with one of the 12 stable MA For the NO electroreduction to NH 3 , an effective approach to examine the activity of the catalyst is to find the most possible reaction pathway through the comparison of the potential-determining step (PDS).…”

Reconstruction and Utilization of Energy Economy Information Resources against Humanistic Background

“…Medium-term energy forecast refers to the forecast of the development of energy supply and demand in the medium term, which serves for the formulation of medium-term planning and decision-making [20]. e forecast period is generally 5 to 10 years, and the accuracy of the mid-term energy forecast is higher than that of the long-term forecast, but the factors affecting energy supply and demand in the mid-term forecast are difficult to accurately grasp; therefore, energy supply and demand forecasts always come with various assumptions.…”

Size-Tunable Carbon-Doped Ni Nanoparticles for Switchable Reductive Amination of Biomass-Derived Carbonyl Compounds to Primary Amines and Secondary Imines

“…To enhance the reusability of these catalysts, a feasible and effective strategy is to modify the supported metal nanoparticles by deposition of carbon atoms on the metal surface or into the metal lattice (Co@C, Ni-NC/Al 2 O 3 , Ni-TA@SiO 2 –800, etc. ). − Nevertheless, the carbon-modifying process can induce the agglomeration of metal nanoparticles and the formation of thick carbon layer on the metal surface, leading to the deactivation of the supported metal catalysts. − Therefore, it is highly desirable to develop suitable strategies for the controllable synthesis of carbon-modified metal catalysts with high catalytic performance in reductive aminations.…”