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项目简介
服务优势：
1，快速：7天出粗算结果，不符合预期可全额退款，或选择继续精算；
2，省心：保姆式计算 定制化需求评估；
3，可靠：调试到低 交付最优结果。
适用需求：需要测试对比或探索多个位点的催化和吸附课题；单个结构的平行测试数量≥3次，结构数量≥2个
计算特点范围：位点多样（吸附剂和吸附质）、表面掺杂一个原子位置不定、两种以上物质掺杂的相对位置关系不定（比如一个团簇负载+一个原子掺杂）、异质结的界面连接方式不定（暴露不同端会影响电子流向、催化性能）、晶面的不同暴露端
常用软件：VASP，MS，CP2K
计算内容
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
案例一：Predicted free energy evolution of N2 reduction on NiCoS/C and NiCoS
说明：During the process, it is found that free energy barrier to form the *N2 on NiCoS/C is lower than that on NiCoS, which means the absorption of N2 on the strong chemical coupled NiCoS/C is stronger than NiCoS, therefore, the NiCoS/C displays the better catalytic activity 85 for converting N2 to NH3.
来源文献：DOI: 10.1039/C9TA10142J
案例二：Predicted free energy evolution of NRR on 1T-MoS2
说明：The step for the reductive protonation of adsorbed N2 (*N2 → *NNH) shows the highest energy barrier of 0.59 eV without an external potential, indicating it is the potential-determining step (PDS) of the whole reaction.
来源文献：DOI: 10.1021/acsami.0c05204
样品要求
最好提供晶体结构文件，即cif文件；
或者可以提供与XRD实验数据匹配的PDF卡片信息；
如果是表面结构，还需要提供晶面信息；如结构有改性（空位、掺杂、位错等），还需要说明细节
常见问题
1. 为什么能带计算值一般低于实验值？
这是PBE本身的问题，PBE是一种GGA泛函，有较强的自相互作用问题，导致电子偏向离域、带隙低估等一系列问题。一般计算得到的带隙比实验低30%~50%。这种低估并不是说方法就不可以用，我们还是可以把这个方法拿来做定性分析。
解决办法，方法有DFT+U、mBJ+U、杂化泛函
2. 为什么有些体系要加U？
