TMC4MPO · Transition metal carbides as efficient catalysts for methane partial oxidation
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2021-03-01 → 2023-02-28
- EU contribution
- €212,934
- Participants
- 1
- Scheme
- MSCA-IF
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Results in brief
Transition metal carbides as efficient catalysts for methane partial oxidation
Methane (CH4) is an extremely stable molecule, a major component of natural gas. There is therefore an imperative, at least in the short to medium term, for the capture and subsequent recycling of CH4. The most economically feasible route for the conversion of CH4 into more valuable chemicals is via syngas, a mixture of CO and H2, which can be achieved via the methane partial oxidation (MPO) reaction. Nickel is the most common catalyst used for the MPO. It has the advantage of being inexpensive; however, it suffers from deactivation by carbon deposition, sintering, or volatilisation. Noble metal catalysts possess exceptional catalytic activity and stronger carbon deposition resistance; yet their scarcity and high prices make it necessary to optimise their use for industrial applications. Transition metal carbides (TMC), however, are resistant against carbon deposition and much cheaper than noble metals. Moreover, they are known to exhibit versatile catalytic properties, with the inherent benefit of their abundance and affordable cost. Apart from the activity of the TMCs per se, they are excellent supports for small metal particles. This line originated from the theoretical discovery of the ability of TiC to modify the electronic structure of supported Au particles, thereby drastically increasing their catalytic activity through strong metal-support interactions between Au and TiC. Motivated by the challenges just noted, the present proposal envisions the computational prediction of TMC-supported metal catalysts for the MPO reaction. This high-level aim is achieved via systematic screening of a large set of such materials by means of state-of-the-art Density Functional Theory calculations and Kinetic Monte Carlo (KMC) simulations (Figure 1). In particular, the overall objectives of the project are: 1. Study the stability of a large set of materials consisting of metal clusters supported on TMCs. 2. Screen the set of TMCs based on an evaluation of their ability to activate CH4. 3. Explore the complete energy profiles for MPO of the selected TMC-based catalysts. 4. Investigate the performance of the most promising candidates by KMC simulations.
Data: CORDIS, © European Union
Project objective
Methane is a particularly problematic greenhouse gas as its impact is 25 times greater than carbon dioxide over a 100-year period. Human activity has increased the amount of methane in the atmosphere, contributing to climate change. Therefore, there is an imperative for the transformation of methane into useful chemicals. At this time, the most economically available route for the conversion of methane into more valuable chemicals is via synthesis gas, a mixture of CO and H2. The only large-scale process for natural gas conversion involves a reaction known as methane-steam reforming. However, it is an endothermic process that requires high operating temperatures. Methane partial oxidation (MPO) is a promising energy saving alternative because it does not require the use of superheated steam. A major goal is to find a catalyst that exhibits high activity, selectivity and stability at the relevant reaction conditions.This project envisions the computational prediction of novel MPO catalysts that overcome this challenges by computationally screening a large set of materials consisting of precious metals (Rh, Pd, Pt, Au) and more affordable metals (Co, Ni, Cu) supported on transition metal carbides (TMCs, TM = Ti, Zr, Hf, V, Nb, Ta, Mo, W). These type of catalysts have exhibited outstanding performance in other chemical reactions in the past 5 years. To this end, state-of-the-art Density Functional Theory and Kinetic Monte Carlo frameworks will be employed to provide direct predictions of activity, selectivity, stability and yield for the most promising catalysts at relevant reaction conditions. Moreover, the large amount of results gathered from this project will serve as a big dataset to conduct descriptor analysis, and will suggest key properties that correlate well with their activity for C-H and O-H bond activation. The results obtained will be discussed with our experimental collaborators, who will prepare a selected set of catalysts based on my findings.
Original text from CORDIS.
Participants
- UNIVERSITY COLLEGE LONDON · LondonCoordinatorUnited Kingdom
Links
Data: CORDIS, © European Union