주변 조건에서 N2를 환원하여 NH3를 생성하는 전기 촉매 질소 환원 반응(nitrogen reduction reaction, NRR)은 산업

공정에서 에너지 소비를 감소시킬 수 있는 유망한 기술로 주목을 받고 있다. N2를 흡착하고 활성화할 수 있는 촉매 금

속 표면 중 많이 사용되는 Ni(100) 표면의 여러 사이트(site)의 흡착 성능을 밀도 함수 이론 계산(density-functional

theory)를 기반으로 비교하였다. 또한 안정적인 NRR반응의 경로를 유도하는 N2의 두 가지 흡착 구조를 조사하였고

end-on 구조는 top site에 흡착, distal pathway로 반응이 진행되고 side-on 구조는 bridge site에 흡착되며 enzymatic

pathway로 반응이 진행되었다. 마지막으로 구조 별 가장 안정한 메커니즘의 깁스 자유에너지를 구하여 반응의 경향성

을 알아봄으로써 NRR 반응의 금속 촉매 표면 흡착에 대한 연구에 도움이 될 수 있을 것이다.

The nitrogen reduction reaction (NRR), which produces NH3 by reducing N2 under ambient conditions, is

attracting attention as a promising technology that can reduce energy consumption in industrial processes. We

investigated the adsorption behaviors at various active sites on the Ni (100) surface, which is widely used among

catalytic metal surfaces capable of adsorbing and activating N2, based on density-functional theory calculations. We also

investigated two N2 adsorption structures, so-called end-on and side-on structures. We find that for the end-on case, N2 is

adsorbed on a top site, and the reaction proceeded in a distal pathway, while for the side-on case, N2 is adsorbed on a

bridge site, and the reaction proceeded with enzymatic pathway. Finally, this study provides insight into the adsorption

of metal catalyst surfaces for the NRR reactions based on the calculated Gibbs free energy profiles of the

thermodynamically most favorable pathways.

Density-functional theory, Nickel catalyst, Adsorption, Nitrogen reduction reaction, Free energy

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