Recent progress in electrocatalytic nitrogen reduction to ammonia (NRR)

Explore the underlying mechanism of graphitic C3N5-hosted single-atom catalyst for electrocatalytic nitrogen fixation

Ammonia is closely relevant to human production and life. Although the widely used conventional Haber–Bosch process has a relatively high ammonia yield, it has obvious disadvantages of high energy consumption, serious pollution, and harsh reaction conditions. Compared with the Haber–Bosch process, photo- and electrocatalytic N2 fixation has been demonstrated to be energy-saving, environmentally friendly, and economical because the ammonia can be generated under mild conditions. During the photo/electrocatalytic ammonia-production processes, sunlight or electricity is used as the renewable energy input, the atmosphere is used as the nitrogen source, and water is used as the proton source. However, the ammonia yields of the photo- and electrocatalytic nitrogen fixation are commonly low, which is mainly resulted by the lack of active sites to adsorb N2 molecules and active N≡N triple bonds. On the basis of the discussion about the importance of active sites for ammonia synthesis by summarizing the reaction mechanism of photo- and electrocatalytic methods, we outline the common methods of producing abundant active sites of N2 adsorption and activation on the surface of catalysts, including vacancy introduction, heteroatom doping, cocatalyst support, and frustrated Lewis pairs construction. We also summarize the detection methods of ammonia, as well as other problems existing during the photo- and electrocatalytic nitrogen-fixation processes. 

Research Progress and Perspectives on Active Sites of Photo- and Electrocatalytic Nitrogen Reduction

Using two-dimensional (2D) materials as photocatalysts for water splitting is considered an effective technique to solve the related environmental pollution and the energy issues. Herein, based on first-principles calculations, we systematically investigated the structural, optoelectronic and photocatalytic properties of the novel g-C6N6/WTe2 heterojunction. The results demonstrate that the heterojunction is a direct Z-scheme photocatalytic system and the band edge straddles the redox potential for water splitting. Interestingly, the heterojunction exhibits excellent sunlight capturing capacity in the visible-light range, which could generate sufficiently photoelectrons and holes for water splitting. Furthermore, in the acidic environment, the processes of OER and HER can spontaneously and simultaneously proceed on the surface of the heterojunction without any additional potential. At the same time, the remarkable solar-to-hydrogen conversion efficiency is 57.59% for the heterojunction. We believe that this theoretical investigation not only paves the way for the design of future Z-scheme systems in water splitting but also provides new insights to modify the photocatalytic properties of 2D materials. 

The direct Z-scheme g-C6N6/WTe2 van der Waals heterojunction as photocatalyst over water splitting in the visible light: Designing strategy from first principles

The electrocatalytic oxygen evolution reaction (OER) is necessary and challenging for converting renewable electricity into clean fuels, because of its complex proton coupled multielectron transfer process. Herein, we investigated the crystal plane effects of NiO on the electrocatalytic OER activity through combining experimental studies and theoretical calculations. The experimental results reveal that NiO nanobelts with exposed {110} crystal planes show much higher OER activity than NiO nanoplates with exposed {111} planes. The efficient OER activity of the {110} crystal planes comes from their intrinsically high catalytic ability and fast charge transfer kinetics. Density functional theory (DFT) shows that the {110} crystal planes possess a lower theoretical overpotential value for the OER, leading to a high electrocatalytic performance. This research broadens our vision to design efficient OER electrocatalysts by the selective exposure of specific crystal planes.

NiO nanobelts with exposed {110} crystal planes as an efficient electrocatalyst for the oxygen evolution reaction.

Computational identification of B substitutional doped C9N4 monolayer for electrocatalytic N2 reduction

Electrochemical CO reduction (ECOR) as a potential strategy for producing valuable chemicals and fuels has captured substantial attention. However, the currently available electrocatalysts suffer from poor selectivity and low Faradaic efficiency, limiting their industrial application. Herein, we systematically investigate the potential of homonuclear bimetallic electrocatalysts, TM2@C9N4 (TM = Fe, Co, Ni, and Cu), for the ECOR through extensive density functional theory calculations. Our findings suggest that all four proposed monolayers exhibit exceptional stability, making them highly suitable for experimental synthesis and practical applications. Interestingly, these transition-metal dual atoms anchored on C9N4 monolayers show great potential in facilitating the production of high-value C2 products, such as C2H5OH and C2H4, due to the significantly low limiting potentials (-0.06∼-0.46 V) and small kinetic energy barriers (0.54-1.08 eV) for the CO coupling process. Moreover, with the exception of Ni2@C9N4, these bimetallic catalysts demonstrate the impressive suppression of the competitive hydrogen evolution reaction (HER), leading to a high selectivity for C2 products in ECOR. Our predictions would accelerate the development of high-performance C9N4-based dual-atom catalysts for the ECOR. 

Computational design of bimetallic TM2@g-C9N4 electrocatalysts for enhanced CO reduction toward C2 products

Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions

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Computational identification of B substitutional doped C9N4 monolayer for electrocatalytic N2 reduction

Computational design of bimetallic TM2@g-C9N4 electrocatalysts for enhanced CO reduction toward C2 products

Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions