The development of environmentally benign, cost-effective, efficient electrocatalyst for N₂ reduction into NH₃ formation under ambient condition is the most challenging task. On the other hand, photocatalysis plays a vital role to convert solar energy into valuable chemicals. As a polymeric semiconductor, triazine based porous C₆N₆ sheet can behave as next generation photocatalyst due to its appealing band structure, mechanical as well as thermodynamical stability. In nature the only biological enzyme is nitrogenase which can undergo N₂ fixation with its Fe-Mo active center. Inspired by this, with the assistance of Density Functional Theory, the electrocatalytic as well as photocatalytic activity are investigated for a series of total 13 transition metal (including Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd) embedded on C₆N₆ sheet towards NRR. Through high-throughput first-principle calculations, Mo@C₆N₆ sheet for NRR is screened out, which shows high catalytic activity and selectivity towards NRR. We found that NRR is favourable in Distal Pathway with a limiting potential value of 0.53 V which is quite well. Moreover, our predicted catalyst Mo@C₆N₆ sheet is capable to harvest solar light which is clear from the satisfactory absorption zone, suitable band edge positions and enough electron-hole separation. So, precisely it can be stated that, this system can be used as promising electrocatalyst as well as efficient photocatalyst for NRR. Next, the bond-length and charge variation of all the intermediates participated in each elementary step are further examined to obtain deep insights of high catalytic activity. The formation energy, lower binding energy and AIMD simulation at various temperature (300, 500 and 800 K) indicate its thermodynamic stability and it strengthens the ease of experimental synthesis. These findings provide a beneficial platform for exploring new electrocatalyst and photocatalyst for NRR under ambient conditions.

开发环境友好、成本有效、高效的电催化剂，在环境条件下将 N ₂还原成 NH ₃是最具挑战性的任务。另一方面，光催化在将太阳能转化为有价值的化学物质方面起着至关重要的作用。作为聚合物半导体，基于三嗪的多孔C ₆ N ₆片材由于其吸引人的能带结构、机械和热力学稳定性而可以作为下一代光催化剂。在自然界中，唯一的生物酶是固氮酶，它可以进行 N ₂用它的 Fe-Mo 活性中心固定。受此启发，在密度泛函理论的帮助下，研究了一系列总共 13 种过渡金属（包括 Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn、Mo）的电催化和光催化活性。 , Ru, Rh, Pd) 嵌入 C ₆ N ₆片材上朝向 NRR。通过高通量第一性原理计算，筛选出用于NRR的Mo@C ₆ N _{6片层，具有较高的催化活性和对NRR的选择性。}我们发现 NRR 在远端通路中是有利的，其极限电位值为 0.53  V，这非常好。此外，我们预测的催化剂 Mo@C ₆ N ₆片材能够从令人满意的吸收区、合适的能带边缘位置和足够的电子-空穴分离中收集清晰的太阳光。因此，可以准确地说，该体系可以用作有前途的电催化剂以及用于 NRR 的高效光催化剂。接下来，进一步检查参与每个基本步骤的所有中间体的键长和电荷变化，以深入了解高催化活性。不同温度（300、500 和 800  K）下的形成能、较低结合能和 AIMD 模拟表明其热力学稳定性，增强了实验合成的简易性。这些发现为在环境条件下探索用于 NRR 的新型电催化剂和光催化剂提供了有益的平台。