First-principles studies of monolayers MoSi2N4 decorated with transition metal single-atom for visible light-driven high-efficient CO2 reduction by strain and electronic engineering

Modulation of the morphology and electronic structure of Ni3S2 nano-forests via P and Mo co-doping in polyoxometalates to promote the urea oxidation reaction

“…The E ads (urea) value of P–Mo–Ni 3 S 2 is −1.65 eV, which is lower than that of Co–Mo–Ni 3 S 2 (−0.57 eV), Si–Mo–Ni 3 S 2 (−1.32 eV) and As–Mo–Ni 3 S 2 (−0.68 eV), suggesting the stronger adsorption of the urea on the P–Mo–Ni 3 S 2 catalyst surface. 22,23 As presented in the partial density of states (PDOS) results in Fig. 1b, doping can make the d-band arrangement more dispersed.…”

“…48 With the further introduction of P, the gap at −2 to −4 eV is obviously reduced to a non-gap state, demonstrating that the conductivity is further improved. 23 Overall, DFT calculations combined with experiments indicate that the P and Mo co-doping can modify the electronic conguration, accelerate electron transfer, improve the conductivity and strengthen the urea adsorption. Therefore, we expect the P-Mo-Ni 3 S 2 @NF electrode to exhibit excellent UOR performance.…”

Exciton Self‐Trapping Effect in MoSi2N4 for Modulating Nonlinear Optical Process

“…MoSi 2 N 4 is a new discovered two-dimensional (2D) semiconductor with growing attention because of its attractive electronic, optical, mechanical, thermal, and catalytic properties. [20][21][22][23][24] Thin films of MoSi 2 N 4 have been proposed to be suitable for field-effect transistor and nanoscale optoelectronic applications due to their high carrier mobility and better stability than most 2D semiconductors. [25][26][27] Previous reports have present that the small electron effective mass with small electron damping in MoSi 2 N 4 can effectively trigger phonon activity under resonance conditions, and at the same time, the large hole effective mass can ensure the hole wave function localized in the lattice, which can increase the interacting probability between exciton and lattice.…”

Toward Rational Design of the Two-Dimensional h-WO3/ZrGe2P4 Heterostructure for N2/CO2 Reduction: Incorporating Multiple Electronic Modulation Engineering

“…Until now, some studies have demonstrated that MA 2 Z 4 materials present significant activity to oxygen evolution reaction (OER), 41 NRR, 42 and CO 2 RR. 43 However, the design of multifunctional catalysts, especially through heterostructure and strain engineering, is still sorely lacking.…”

“…Moreover, strains can be efficiently introduced to the MA 2 Z 4 substrate by surface bending, temperature control, , and direct mechanical stretching methods, , implying a potential strategy for the construction of MA 2 Z 4 heterostructures with strain engineering for highly efficient NRR and CO 2 RR. Until now, some studies have demonstrated that MA 2 Z 4 materials present significant activity to oxygen evolution reaction (OER), NRR, and CO 2 RR . However, the design of multifunctional catalysts, especially through heterostructure and strain engineering, is still sorely lacking.…”