摘要：Photocatalytic water splitting with simultaneous degradation of organic pollutants is an effective strategy to alleviate the increasingly serious energy and environmental ***,the photocatalytic activity is restricted by the high charge recombination rate and limited sunlight ***,black phosphorus(BP)with a broad sunlight response range was utilized as a photosensitizer to enhance the photocatalytic performance of the Au/carbon nitride(CN)*** as-prepared BP/Au/CN exhibited a significantly enhanced H_(2) generation rate of 1400.8µmol h^(−1) g^(−1) under UV-vis light irradiation,which is almost 70 times higher than that of bare CN and BP/CN and 2 folds higher than that of the Au/CN ***,the optimal BP/Au/CN sample presented a waste-to-hydrogen production rate of 195.8µmol h^(−1) g^(−1) with the degradation of bisphenol A,verifying the synergistic effect of the ternary *** photocatalytic mechanism was systematically studied by the combination of experiments and theoretical *** improved photocatalytic performance was derived from the overall sunlight absorption ability of BP,effective electron transfer media and plasmonic character of Au nanoparticles,as well as the matched work function and strong interaction of the three components.A unidirectional electron transfer from BP to Au and then to CN was established,which effectively improved the charge transfer capability,resulting from the appropriate Ohmic contact of Au and BP and the Schottky barrier constructed in Au/CN hybrid.

摘要：Designing highly selective and efficient singleatom electrocatalysts is essential for ammonia production under ambient conditions. This paper describes a density functional theory study on exploring the performance trends of transition metal complexes with P-based ligands in nitrogen reduction reaction(NRR) and further develops a design principle for high-performance single-atom catalysts(SACs)of NRR. Among the explored catalysts, W@BP(0.40 eV),Ta@BP(0.47 eV), and Nb@BP(0.53 eV) are identified as remarkable candidates with low free energy change in the potential-limiting step, high stability and high electrical conductivity for NRR. It is worth noting that almost all SACs with P-based ligands exhibit high NRR selectivity, due to the fact that they adsorb *N_(2) more strongly than *H. The adsorption free energy of *N_(2) H can be considered as a descriptor for the intrinsic activity trends in NRR. Furthermore, by constructing a volcano plot of the activity against the electronic charge on metal centers, it is demonstrated that the metal center with a moderate amount of positive charge can promote the catalytic performance of NRR.

摘要：Density functional and many-body perturbation theories calculations were carried out to investigate fundamental and optical bandgap, exciton binding energy and optical absorption property of normal and strain- and twist-engineered few-layer black phosphorus （BP）. We found that the fundamental bandgaps of few layer BP can be engineered by layer stacking and in-plane strain, with linear relationships to their associated exciton binding energies. The strain-dependent optical absorption behaviors are also anisotropic that the position of the first absorption peak monotonically blue-shifts as the strain applies to either direction for incident light polarized along the armchair direction, but this is not the case for that along the zigzag direction. Given those striking properties, we proposed two prototype devices for building potentially more balanced light absorbers and light filter passes, which promotes further applications and investigations of BP in nanoelectronics and optoelectronics.

摘要：Two-dimensional materials(2D)with unique physicochemical properties have been widely studied for their use in many applications,including as hydrogen evolution catalysts to improve the efficiency of water ***,typical 2D materials MoS2,graphene,MXenes,and black phosphorus have been widely investigated for their application in the hydrogen evolution reaction(HER).In this review,we summarize three efficient strategies—defect engineering,heterostructure formation,and heteroatom doping—for improving the HER performance of 2D *** d-band theory,density of states,and Fermi energy level are discussed to provide guidance for the design and construction of novel 2D *** challenges and prospects of 2D materials in the HER are also considered.