High throughput screening of M3C2 MXenes for efficient CO2 reduction conversion into hydrocarbon fuels

Xiao, Yi; Zhang, Weibin

doi:10.1039/c9nr10598k

Cited by 73 publications

(61 citation statements)

References 60 publications

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“…All of the elementary reaction steps are summarized in the Supporting Information. [ 42 ] In general, there are three different reaction mechanism paths for producing NO to NH 3 that can be hydrogenated: the HNO‐mediated path, NOH‐mediated path, and HNOH‐mediated path mechanism of the ammonia formation pathway. We calculated the binding energies of all of the NORR intermediate species adsorption configurations along the different reaction mechanism paths mentioned previously, and their corresponding Gibbs free energy profile diagrams are shown in Figure and Figure S2, Supporting information.…”

Section: Resultsmentioning

confidence: 99%

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Xiao

Chen

2021

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Here, the authors performed density functional theory calculations to study the catalytic performance of the nitric oxide reduction reaction (NORR) via a series of transition metal borides (MBenes). This work screened the M2B2 type MBenes from the IVB to V transition metals from the periodic table and systematically probed the catalytic activity and selectivity for the NORR process. It has been reported that Fe2B2, Mn2B2, and Rh2B2 can be high‐performance catalysts for converting NO to NH3 with smaller limiting potentials than other MBenes, and Nb2B2 and Hf2B2 have low limiting potentials of −0.11 V and −0.17 V for the NO production of NH3. The binding energy of ΔG*N can be a good descriptor of catalytic performance and is determined by the volcano plot of the rate‐determining step. The reaction mechanisms for NO reduction to NH3, N2, and N2O have been studied in detail, atomic *N can interact with another *N or one *NO molecule to form N2 and N2O via two successive hydrogenations. In this regard, *NO hydrogenation to *NOH has a lower formation energy than *HNO, and the MBenes have high selectivity for promoting the NORR and suppressing the hydrogen evolution reaction competition process.

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Section: Resultsmentioning

confidence: 99%

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Xiao

Chen

2021

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“…Therefore, the O-terminated or OH-terminated MXene can indeed promote the conversion of CO 2 compared with bare MXene (Figure 10a). In addition, Xiao et al [117] studied the hydrogenation reaction of CO 2 on the surface of M 3 C 2 MXenes by performing DFT calculations together with computational hydrogen electrode (CHE) model. It is demonstrated that the adsorbed CO 2 is activated and can combine with surface hydrogen to form bicarbonate species, thus leading to more competitive selectivity for the CO 2 RR than the HER.…”

Section: Carbon Dioxide Reduction Reactionmentioning

confidence: 99%

Recent Progress in MXene‐Based Materials: Potential High‐Performance Electrocatalysts

Liu

Liang

Ren

et al. 2020

Adv Funct Materials

220

144

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The family of transition metal carbides, nitrides, and carbonitrides (collectively called MXenes) has been a thriving field since the first invention of Ti3C2Tx (MXene) in 2011. MXene is a new type of nanometer 2D sheet material, which exhibits great application potentials in various fields due to its multiple advantages such as high specific surface area, good electrical conductivity, and high mechanical strength. Electrocatalysis is regarded as the core of future clean energy conversion technologies, and MXene‐based materials provide inspiration for the design and preparation of electrocatalysts with high activity, high selectivity, and long loading life time. The applications of MXene‐based materials in electrocatalysis, including hydrogen evolution reaction, nitrogen reduction reaction, oxygen evolution reaction, oxygen reduction reaction, carbon dioxide reduction reaction, and methanol oxidation reaction are summarized in this review. As a crucial session regarding experiments, the current safer and more environmentally friendly preparation methods of MXene are also discussed. Focusing on the materials design and enhancement methods, the key challenges and opportunities for MXene‐based materials as a next‐generation platform in both fundamental research and practical electrocatalysis applications are presented. This account serves to promote future efforts toward the development of MXenes and related materials in the electrocatalysis applications.

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“…Current DFT research on analyzing reaction mechanisms of photocatalysis is disproportionately focused on thermodynamic descriptors such as adsorption energy [104,137,184,187,191,[193][194][195] and reaction path (Gibbs free energy) analysis. [93,104,155,190,191,196,[198][199][200] In photocatalysis, CO 2 can be reduced to several carbonaceous species such as CO, HCOOH, CH 3 OH, or CH 4 . While the first product in all cases is CO, possible subsequent products include CH 4 and other hydrocarbon products.…”

Section: Reaction Mechanismsmentioning

confidence: 99%

Emerging Strategies for CO₂ Photoreduction to CH₄: From Experimental to Data‐Driven Design

Cheng

Sun

Lim

et al. 2022

Advanced Energy Materials

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been described as a key metric for understanding the effects of global warming due to its direct impact on climate change. [2] Extensive modeling with energy-economyenvironment scenarios or projections to keep the global temperature from rising above 1.5 °C by the year 2100 shows that such a positive outlook is only possible if the global energy system is completely decarbonized (i.e., net-zero global CO 2 emissions) by mid-century, followed by active CO 2 removal (i.e., carbon-negative) in the second half of the century. [3] The catalytic conversion of CO 2 to valuable energy-related products (e.g., syngas, CH 4 , CH 3 OH, and longer-chain hydrocarbons) [4] by thermal reforming and hydrogenation, [5][6][7][8][9][10][11] electrocatalysis, [12][13][14] or photocatalysis [15] could occupy an important position in a future carbon-negative economy by directly replacing nonrenewable sources of these molecules, provided that the energy inputs to these processes are themselves derived from renewable sources. [16,17] In this regard, photocatalytic strategies stand out by not requiring a secondary medium of energy storage, and being able to realize the CO 2 conversion into high value-added fuels directly via renewable solar energy without external energy input. [18] Indeed, photocatalytic CO 2 reduction has been considered to be a "kill two birds with one stone" approach for sustainable energy production and greenhouse gas reduction. [19] In contrast, thermocatalytic approachesThe solar-energy-driven photoreduction of CO 2 has recently emerged as a promising approach to directly transform CO 2 into valuable energy sources under mild conditions. As a clean-burning fuel and drop-in replacement for natural gas, CH 4 is an ideal product of CO 2 photoreduction, but the development of highly active and selective semiconductor-based photocatalysts for this important transformation remains challenging. Hence, significant efforts have been made in the search for active, selective, stable, and sustainable photocatalysts. In this review, recent applications of cutting-edge experimental and computational materials design strategies toward the discovery of novel catalysts for CO 2 photocatalytic conversion to CH 4 are systematically summarized. First, insights into effective experimental catalyst engineering strategies, including heterojunctions, defect engineering, cocatalysts, surface modification, facet engineering, and single atoms, are presented. Then, datadriven photocatalyst design spanning density functional theory (DFT) simulations, high-throughput computational screening, and machine learning (ML) is presented through a step-by-step introduction. The combination of DFT, ML, and experiments is emphasized as a powerful solution for accelerating the discovery of novel catalysts for photocatalytic reduction of CO 2 . Last, challenges and perspectives concerning the interplay between experiments and data-driven rational design strategies for the industrialization of large-scale CO 2 photoreduction technologies are described.

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High throughput screening of M₃C₂ MXenes for efficient CO₂ reduction conversion into hydrocarbon fuels

Abstract: The electrocatalytic reduction conversion of CO2 to produce methane (CH4) as a fuel has attracted intensive attention for renewable energy.

Cited by 73 publications

References 60 publications

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Recent Progress in MXene‐Based Materials: Potential High‐Performance Electrocatalysts

Emerging Strategies for CO₂ Photoreduction to CH₄: From Experimental to Data‐Driven Design

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High throughput screening of M3C2 MXenes for efficient CO2 reduction conversion into hydrocarbon fuels

Abstract: The electrocatalytic reduction conversion of CO2 to produce methane (CH4) as a fuel has attracted intensive attention for renewable energy.

Cited by 73 publications

References 60 publications

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Recent Progress in MXene‐Based Materials: Potential High‐Performance Electrocatalysts

Emerging Strategies for CO2 Photoreduction to CH4: From Experimental to Data‐Driven Design

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High throughput screening of M₃C₂ MXenes for efficient CO₂ reduction conversion into hydrocarbon fuels

Emerging Strategies for CO₂ Photoreduction to CH₄: From Experimental to Data‐Driven Design