Enhanced N2 fixation on V2C by transition metal doping: First-principles calculation

Atomic-layered V2C MXene containing bismuth elements: 2D/0D and 2D/2D nanoarchitectonics for hydrogen evolution and nitrogen reduction reaction

“…The same result has already been proven by previous researchers when studying the NRR activity of the Mo-doped V 2 C system. 68 Theoretical calculations confirmed that Δ G N 2 * > Δ G H + * on Mo-doped V 2 C, which confirms the restriction of the HER reaction after doping of V 2 C with Mo.…”

Screening and Investigation of a Single Transition Metal Atom Dispersed on 2D WS2 as an Effective Electrocatalyst for Nitrogen Fixation: A Computational Study

“…However, the Haber–Bosch process requires extreme conditions, such as high temperature and high pressure, to break the very stable N–N triple bond, which causes a lot of energy consumption. The energy consumed by the production of ammonia through the Haber–Bosch process each year accounts for about 1–2% of the global annual energy output, most of which comes from nonrenewable fossil energy. , The use of fossil energy causes the ammonia synthesis process accompanied by huge carbon emissions, which leads to serious environmental problems. − In recent decades, the electrocatalytic nitrogen reduction reaction (NRR) has received extensive attention in experimental and theoretical research due to its possible occurrence in mild conditions, abundant energy supply means, and zero-carbon emissions. − The use of a catalyst can effectively weaken the NN triple bond, lower the energy barrier, and reduce the energy loss in the process of NRR. Therefore, it is extremely important to design an effective electrocatalyst for NRR, although this work is full of challenges.…”

A comparative study of the potential of [Os{(NHCH2CH2)3X}] catalysts (XN, P) for the reduction of dinitrogen to ammonia and hydrazine using FLP‐H2 as a co‐catalyst by density functional theory

“…The good selectivity made Mo/V 2 C a potential catalyst for NRR. [43] Several investigations on the reduction of dinitrogen utilizing the [N 2 -Mo(N [HIPT]CH 2 CH 2 ) 3 N] (HIPT = hexaisopropylterphenyl-triamidoamine) complex are available in experimental as well as theoretical studies. [44][45][46][47] Tuczek et al observed the energy input involved in converting 1 mol dinitrogen into 2 mol ammonia and found it to be extremely close to that obtained empirically for biological nitrogen fixation, thus, highlighting the importance of the molybdenum triamidoamine complex as a functional model of nitrogenase.…”