Confining single-atom Pd on g-C3N4 with carbon vacancies …
2021年5月5日 · Carbon defects are utilized to manipulate the distribution of single-atom Pd. Prepared Pd-Cv-CN shows high activity and good stability in NO photo-conversion. The single-atom Pd can facilitate the transportation of the photo-generated electrons.
Intrinsic property and catalytic performance of single and double …
2021年3月1日 · The partial density of states (PDOS) of O 2 /TM n @g-C 3 N 4 are provided in Figs. S14-S21. In the case of O 2 /Fe n @g-C 3 N 4 (Fig. 8), the strong electronic coupling between the 3d states of Fe and the p orbitals of O 2 are located in the lower energy region for O 2 /Fe 2 @g-C 3 N 4 than O 2 /Fe@g-C 3 N 4.
Electron-enriched single-Pd-sites on g-C3N4 nanosheets achieved …
2024年4月1日 · In this work, we have developed an ion-loading pyrolysis route to in-situ coordinate Pd nanoparticles with well-defined twinned structures and single atoms onto ultra-thin g-C3 N 4 nanosheets (denoted as PdTP /Pd SA -CN heterostructures) for high-efficiency photoreduction of CO 2, which exhibits the highest CO 2 PR–to–CO efficiency up to 46.5 μ...
DFT Study on S-Scheme g-C3N4/g-C3N4(P) Heterostructure
2025年1月18日 · Research on PDOS, projected band structures, charge transfer, band edge positions and photocatalytic mechanism shows more clearly and comprehensively that this g-C3N4/g-C3N4(P) heterostructure is S-scheme with high redox ability. The near-zero ∆GH* of free energy change in HER process indicates that this g-C3N4/g-C3N4(P) heterostructure ...
Figure S2. Partial density of states (pDOS) for g-C 3 N 4 . From the...
Partial density of states plots indicates that embedded metals are a bridge to enhance the hybridization between NO and the g-C3N4. The repositioning of HOMO and LUMO is noticed in the Os, Ir,...
钯化学状态对 g-C3N4 上 CO2 光催化还原的影响：单原子态在促 …
在此，将单原子 Pd (Pd-SA)、Pd 氧化物 (PdO x ) 和 Pd 纳米粒子 (Pd-NP) 均匀锚定在 gC 3 N 4 (CN) 上，以研究它们在可见光下的CO 2 还原行为辐照。 性能测试表明，Pd 物种修饰提高了 CN 的 CH 4 产量，Pd/CN-SA 表现出最佳产率 (2.25 μmol g –1 )，明显高于 PdO x /CN (1.08 μmol g –1 ) 和 Pd/CN-NP (0.44 μmol g –1 )。 在使用各种表征技术、 原位 漂移光谱和 DFT 计算进行综合机理分析后，发现 CO 2 的有利于活化、负导带电位和出色的 •H 利用效率共同促成了优异的 …
请教一下graphene/g-c3n4异质结HSE06下PDOS图的解读问题 - 第 …
2021年10月11日 · 具体如下：本来想算band gap，因为超胞比较大，在cp2k里用了admm加速才勉强计算了异质结在HSE06下的pdos，band是实在没法算了。 我看文献里band gap通常和dos pdos对应的都 ...,计算化学公社
氰基和氧改性g-C3N4吸附氧气的第一性原理研究-期刊-万方数据知 …
采用第一性原理密度泛函理论模拟研究了氰基和氧改性的单层石墨相氮化碳(g-C3 N4)结构模型、禁带宽度、态密度(DOS)和分波态密度(PDOS),以及氧气在其表面上的吸附行为.在Dmol3模块中建立了g-C3 N4、氰基改性g-C3 N4和氧掺杂g-C3 N4结构模型.相对g-C3 N4,氰基改性g-C3 N4和氧 ...
Projected density of states (PDOS) of the pristine ... - ResearchGate
Download scientific diagram | Projected density of states (PDOS) of the pristine carbon nitrides: a) C2N, b) C3N, c) hg-C3N4, and d) tg-C3N4 from publication: Band Engineering of Carbon...
Integrating optimal amount of carbon dots in g-C3N4 for …
2022年5月12日 · Integrating CDs in graphite carbon nitride (g-C 3 N 4) nanosheets helps to broaden visible light absorption, retard charge recombination and promote photoelectrons transport. Herein, we demonstrated a simple strategy to introduce CDs on g-C 3 N 4 nanosheets by hydrothermal treatment of ginkgo leaves followed by thermal polymerization of urea.