In this study, the HCOOH decomposition reaction on nickel (Ni)- and copper (Cu)-embedded graphene surfaces was computationally modeled using density functional theory. The charge density of both graphene surfaces was investigated by bader charge analysis and demonstrated by an electron density difference map. The results proved that HCOOH, HCOO, COOH, HCO, H₂O, CO, OH and H structures chemically bonded to both graphene sheets. Moreover, the minimum energy reaction path from HCOOH to CO₂ and CO on both graphene surfaces was investigated by breaking the C–O, C–H and O–H bonds. The main intermediate of HCOOH dissociation on Ni and Cu embedded graphene substrates was determined as HCOO. The main product of HCOO decomposition on both graphene surfaces was CO₂. In comparison to cis-COOH and trans-COOH, CO₂ recovery from HCOO on graphene substrates was less favored.The breakdown of trans-COOH on graphene surfaces was of a more minimal-energy reaction pathway than cis-COOH. In addition, the main product of HCO decomposition on both graphene surfaces was determined to be CO. Finally, it was determined that the minimum energy reaction pathway for HCOOH dissociation on both graphene surfaces was HCOOH → HCOO → CO₂.

在这项研究中，镍 (Ni) 和铜 (Cu) 嵌入的石墨烯表面上的 HCOOH 分解反应使用密度泛函理论进行计算建模。通过bader电荷分析研究了两个石墨烯表面的电荷密度，并通过电子密度差异图证明。结果证明，HCOOH、HCOO、COOH、HCO、H ₂ O、CO、OH 和 H 结构化学键合到两个石墨烯片上。此外，通过破坏 C-O、C-H 和 O-H 键，研究了石墨烯表面从 HCOOH 到 CO ₂和 CO的最小能量反应路径。HCOOH 在 Ni 和 Cu 嵌入石墨烯基底上解离的主要中间体被确定为 HCOO。两个石墨烯表面上HCOO分解的主要产物是CO ₂. 与顺式-COOH 和反式-COOH 相比，从石墨烯基材上的HCOO 回收CO ₂不太有利。反式-COOH 在石墨烯表面上的分解是比顺式-COOH 更小的能量反应途径。此外，确定了两个石墨烯表面上 HCO 分解的主要产物为 CO。最终确定了两个石墨烯表面上 HCOOH 解离的最小能量反应途径为 HCOOH → HCOO → CO ₂。