Long Lin

NO reduction reaction (NORR) is not only an attractive method for sustainable ammonia (NH3) production, but also a green method to eliminate the harmful gas NO. But a few NORR catalysts have been explored at present, and it remains a great challenge to explore efficient catalysts for the conversion of NO to NH3. Here, based on first-principles calculations, we proposed a g-C3N4-based biatomic catalyst (BAC) as a promising candidate for NORR. We systematically studied the activation and conversion of NO on g-C3N4 loaded with double 3d transition metal (TM), 3d TM and non-metallic atom, double non-metallic atoms. After screening for structural stability, adsorption of NO, catalytic activity of NORR and selectivity of NH3, it is found that 2Mn@g-C3N4 is a stable NORR catalyst with high catalytic activity and selectivity. And then studied the charge variation to understand in depth the mechanism of its high …

Based on density functional theory (DFT), the adsorption properties of ZrSe2 monolayer modified by transition metals (Fe, Co and Ni) to NO2 and SO2 of two harmful gases are predicted in this paper. The calculation results indicate that ZrSe2 monolayer modified by metal atom loading is more stable than that doped by metal atom. Therefore, the adsorption behavior of ZrSe2 modified by metal atom loading on two harmful gases is studied. The results demonstrate that the adsorption energy of ZrSe2 monolayer loaded with metal atoms can be significantly improved the adsorption energy of the system, and the chemical bond and charge transfer between metal atoms and gas molecules are generated, indicating a strong interaction between metal atoms and gas. Besides, NO2 gas adsorption on a substrate loaded with metal atoms is superior than that of SO2 gas. The Ni-ZrSe2 system is suitable for NO2 gas sensor …

Lithium-ion batteries are found in every corner of our lives, and safety concerns have received significant attention. Therefore, monitoring thermal runaway gases from lithium-ion batteries is crucial for human safety. In this paper, density functional theory (DFT) is used to establish the adsorption models of Cu-decorated HfS2 (Cu@HfS2) and Cu-embedded HfS2 (Cu-HfS2), taking C2H4, CH4, H2, CO and CO2 as target gases. By calculating the adsorption energy, charge transfer, charge differential density, energy band, density of states, work function, sensing response, and recovery time, it is found that Cu@HfS2 has a strong adsorption effect on C2H4, CO and H2, and Cu-HfS2 has a better adsorption effect on CH4 and CO2. At room temperature, the chemisorption of CO by Cu-HfS2 is stable, the sensing response is better, and the desorption time is shorter, so it has the potential to be used as a resistive gas sensor …

Single atom catalysts (SACs) have been in the forefront of catalysts research because of their high efficiency and low cost and provide new ideas for development of renewable energy conversion and storage technologies. However, the relationship between the intrinsic properties of materials such as lattice thermal conductivity and catalysis remains to be explored. In this work, the lattice thermal conductivity of BN and graphene was calculated by ShengBTE. In addition, the adsorption properties of 3d-TM (TM = V, Cr, Mn, Fe, Co, Ni) on BN and graphene were investigated using first-principles methods, and it was found that Ni atom can form relatively stable SACs compared to other TMs. The molecular dynamics (MD) simulation and migration barrier of Ni loaded on BN and graphene were calculated. Our study found that graphene has higher thermal conductivity and is easier to form SACs than BN, but the SACs …

Nitrogen fixation using electrochemical methods on the surface of single-atom catalysts (SACs) provides a highly feasible strategy for green and low-energy-consumption ammonia (NH3) production. Herein, using density functional theory (DFT) calculations, we explored in detail the potential of monolayer BC3N2 SACs supported with 3d transition metal (TM) atoms (TM@BC3N2) to facilitate nitrogen reduction. The results revealed that the TM@BC3N2 systems exhibited remarkable catalytic activity in the nitrogen-reduction reaction (NRR). The fine NRR activity was related to the just-right bonding/antibonding orbital interactions between the 2π* of N2 and the d orbitals of the TM ions. The nitrogen-adsorption configurations were found to have different activation mechanisms. In addition, the effects of convectively formed convex nitrogen defects (VN) on the interaction between N2 and VN-TM@BC3N2 and the NRR …

In recent years, two-dimensional TMDs materials have been proved to be high-performance gas sensor materials. Janus material is a member of the TMD family, and its gas sensing performance research is particularly important. Gas sensing mechanism of toxic gases on transition metal dichalcogenides based Janus MoSeTe monolayers is investigated using the density functional theory. Six transition metals are considered to modify the MoSeTe surface, by comparing the adsorption energies of the transition metal on both sides of the MoSeTe monolayer, it is found that the transition metal doping is more stable on the Se side. The MoSeTe surface is activated by transition metal modification, and the gas behavior is improved by transition metal modification, it is found that Ir-MoSeTe had the best sensing performance for NO2, Os-MoSeTe had the best sensing performance for CO, and Ru-MoSeTe had the best …

Developing efficient, economical and environmentally friendly multifunctional electrocatalysts is a prerequisite for developing renewable energy conversion and storage technologies. Dual-atom catalysts have significant catalytic performance compared to monoatomic catalysts due to the larger metal loading and synergistic effects between metal atoms, and the reduction of overpotentials and increase of the reaction rate are the keys to obtaining high-performance OER/ORR bifunctional electrocatalysts, as determined by the electrocatalytic thermodynamics and kinetics of electrocatalysis. This work investigates efficient electrocatalysts with bifunctional catalytic activity for OER/ORR. Modifying the MoTe2 material by doping with transition metal atoms shows that the catalysts exhibit better electrochemical stability due to higher solvation potentials. The Pd2@MoTe2 catalysts were screened for bifunctional …

The development of oxygen reduction reaction (ORR) electrocatalysts with high activity, high stability and low-cost is still a grand challenge. Transition metal carbides (TMCs)-based catalysts have been reported as one species of oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) trifunctional catalyst with high efficient and favorable stability. Particularly, TMCs exhibit excellent ORR activity in electrochemical catalysis, even be profitable comparable with Pt in some situations, but the clarification of the intrinsic catalytic mechanism of VC remains a challenge. Herein, the potential performance of VC system on the ORR by using the first-principles calculation method based on density functional theory and quantum mechanics. The results showed that both end-on and side-on adsorptions on the surface of VC system all possess have satisfactory ORR catalytic …