@article {48391,
	title = {First-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer},
	journal = {ACS Applied Nano Materials},
	volume = {5},
	year = {2022},
	month = {OCT},
	pages = {15409-15417},
	type = {Article},
	abstract = {<p>
	Conversion of carbon dioxide (CO2) with the help of an appropriate electrocatalyst with high stability, low onset potential, and exceptional selectivity is still one of the great tasks in the electrocatalytic reduction of CO2 to valuable chemicals. Herein, by means of systematic first-principles simulations, we investigate the CO2 reduction reaction (CO2RR) activity of zirconium-based single-, double-, and triple-atom (Zrn@C2N; n = 1-3) catalysts anchored on a graphitic carbon-nitride monolayer. In tune with the Sabatier principle, our results reveal that a moderate CO2 binding is vital for a low onset potential for the CO2RR. Consequently, based on rigorous free energy calculations, the Zr-based single-atom catalyst (SAC) is found to be most effective to convert CO2 to valuable products such as HCOOH and CH3OH. It is worth noting that CO2 reduction to HCOOH is spontaneous via the *HCOO intermediate on Zr1@C2N and involves a low onset potential of -0.23 V with respect to the reversible hydrogen electrode from the *COOH intermediate. Among all the catalysts evaluated computationally, the Zr SAC further reveals the lowest onset potential of -0.89 V for CH3OH formation. The results show that the Zr-based catalysts especially Zr1@C2N are found to effectively suppress the competitive hydrogen evolution reaction and promote the CO2RR. Moreover, all three catalysts exhibit high kinetic and thermal stability with negligible distortion due to which their structures can be retained very well up to 600 K. Thus, the current work may provide effective catalyst-design strategies for enhancing the electrocatalytic CO2RR performance of Zr-based materials.</p>
},
	keywords = {C1 and C2 products, CO2 reduction, first-principles simulations, hydrogen evolution reaction, onset potential, single-atom catalysts (SACs), Zrn@C2N catalysts},
	doi = {10.1021/acsanm.2c03464},
	author = {Hassan, Afshana and Anis, Insha and Shafi, Sadaf and Assad, Assif and Rasool, Anjumun and Khanam, Romana and Bhat, Gulzar Ahmad and Krishnamurty, Sailaja and Dar, Manzoor Ahmad}
}
@article {49617,
	title = {Graphitic carbon nitride supported boron quantum dots: a transition metal free alternative for di-nitrogen to ammonia reaction},
	journal = {CHEMPHYSCHEM},
	volume = {26},
	year = {2025},
	month = {MAR},
	type = {Article},
	abstract = {<p>
	Presently, a sustainable electrochemical Nitrogen Reduction Reaction (NRR) has been essentially found to be viable on transition metal-based catalysts. However, being cost-effective and non-corrosive, metal-free catalysts present an ideal solution for a sustainable world. Herein, through a DFT-based study, we demonstrate metal-free NRR catalysts, boron quantum dots with 13 atoms as a case study and their chemically modified counterparts when anchored on graphitic carbon nitride (g-C3N4) surface. The best catalyst among the studied, a silicon-doped boron quantum dot with a cagelike structure, is found to favour the dinitrogen to ammonia reaction pathway with a low liming potential and potential rate-determining step (PDS) of -0.11 V and 0.27 eV, respectively. The present work demonstrates as to how boron quantum dots, which are reported to be experimentally synthesised, can be exploited for ammonia synthesis when supported on the surface. These catalysts effectively suppress the HER, thus establishing its suitability as an ideal catalyst. The work also represents a futuristic pathway towards a metal-free catalyst for NRR.</p>
},
	keywords = {Boron quantum dot, Electro-catalyst, Graphitic carbon nitride, hydrogen evolution reaction, Limiting potential, metal free catalyst, Nitrogen Reduction Reaction},
	issn = {1439-4235},
	doi = {10.1002/cphc.202400766},
	author = {Samudre, Nikhil S. and Krishnamurty, Sailaja}
}
